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Your Location：Home>Product Center >> Ketone products >> 4-Chloroacetophenone
  • 4-Chloroacetophenone
Name:4-Chloroacetophenone
CAS No:99-91-2

PRODUCT DESCRIPTION

【Name】
4'-Chloroacetophenone
【CAS Registry number】
99-91-2
【Synonyms】
1-(4-Chlorophenyl)ethanone
4-Chloroacetophenone
4-Chloro Acetophenone 
1-(4-chlorophenyl)-ethanon 
1-(4-chlorophenyl)ethanone[qr] 
4'-chloro-acetophenon 
4-acetylchlorobenzene 
4-chloroacetophenone[qr] 
4-chlorophenylmethylketone 
Acetophenone, 4'-chloro- 
acetophenone,4-chloro-[qr]
【EINECS(EC#)】
202-800-7
【Molecular Formula】
C8H7ClO (Products with the same molecular formula)
【Molecular Weight】
154.59
【Inchi】
InChI=1/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
【InChIKey】
BUZYGTVTZYSBCU-UHFFFAOYSA-N
【MOL File】
99-91-2.mol

Chemical and Physical Properties

【Appearance】
colorless to light yellow liquid
【Density】
1.192
【Melting Point】
18℃
【Boiling Point】
232℃
【Refractive Index】
1.5539-1.5559
【Flash Point】
126℃
【Water】
111 mg/L (25℃)
【Solubilities】
111 mg/L (25 oC) in water
【Color/Form】
LIQUID
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29147090
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Flammables-area.
【Spectral properties】
INDEX OF REFRACTION: 1.5550 @ 20 DEG C/D
SADTLER REF NUMBER: 272 (IR, GRATING)
MAX ABSORPTION (ALCOHOL): 249 NM (LOG E= 4.23); 272 NM (LOG E= 2.95); 284 NM (LOG E= 2.70)
IR: 1769 (Sadtler Research Laboratories Prism Collection)
UV: 494 (Sadtler Research Laboratories Spectral Collection)
NMR: 188 (Varian Associates NMR Spectra Catalogue)
MASS: 921 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:154.59358 [g/mol]
Molecular Formula:C8H7ClO
XLogP3:2.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:154.018543
MonoIsotopic Mass:154.018543
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Formal Charge:0
Complexity:125
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
T+:Verytoxic;
【Risk Statements】
R26;R36/37/38
【Safety Statements 】
S26;S28;S36/37/39;S45
【HazardClass】
6.1
【PackingGroup 】
II
【Skin, Eye, and Respiratory Irritations】
HIGHLY IRRITATING TO EYES, MUCOUS MEMBRANES.
【Transport】
UN 3416
【DOT Emergency Guidelines】
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Chloroacetophenone; Chloroacetophenone, liquid; Chloroacetophenone, solid/
【Other Preventative Measures】
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
【Protective Equipment and Clothing】
HIGHLY IRRITATING TO EYES, MUCOUS MEMBRANES.
【Specification】

The p-Chloroacetophenone, with the?CAS registry number 99-91-2, has the IUPAC name of 1-(4-chlorophenyl)ethanone. For being a kind of clear colourless to yellowish liquid after melting, this chemical is usually applied as in the synthesis of mandelic acid, fluorescent [optical] whitening agent and other fined chemistry. In addition, its product categories are including Chlorobenzene Series; Acetophenone Series; Aromatic Acetophenones & Derivatives (substituted); Organics; C7 to C8; Carbonyl Compounds; Ketones.

The physical properties of this chemical are as below: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.426; (4)ACD/LogD (pH 7.4): 2.426; (5)ACD/BCF (pH 5.5): 41.075; (6)ACD/BCF (pH 7.4): 41.075; (7)ACD/KOC (pH 5.5): 497.296; (8)ACD/KOC (pH 7.4): 497.296; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 41.176 cm3; (15)Molar Volume: 132.915 cm3; (16)Polarizability: 16.323×10-24 cm3; (17)Surface Tension: 37.233 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 107.069 °C; (20)Enthalpy of Vaporization: 47.456 kJ/mol; (21)Boiling Point: 237.727 °C at 760 mmHg; (22)Vapour Pressure: 0.044 mmHg at 25°C; (23)Exact Mass: 154.018543; (24)MonoIsotopic Mass: 154.018543; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 10; (27)Complexity: 125.

Production method of this chemical: 1-(4-chloro-phenyl)-ethanol could react to produce p-Chloroacetophenone.?This?reaction could happen in the presence of the reagent of?benzyltriphenylphosphonium dichromate, and it needs the reaction time of 5 min with the yield of?94 %.

When you are dealing with this chemical, you should be much more cautious. For one thing, it is toxic which may at low levels cause damage to health. Then it is irritating to eyes, respiratory system and skin Very, and will have risk of serious damage to eyes. For another thing, it is harmful which may cause damage to health.

Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). And after contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC=C(C=C1)Cl
(2)InChI: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
(3)InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TCLo inhalation 1mg/m3/1M (1mg/m3) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE		 "Manual of Pharmacology and Its Applications to Therapeutics and Toxicology," 8th ed., Sollman, T., Philadelphia, W.B. Saunders Co., 1957Vol. 8, Pg. 192, 1957.
mouse LC50 inhalation 1752mg/m3/15M (1752mg/m3)
JAT, Journal of Applied Toxicology. Vol. 14, Pg. 411, 1994.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)
National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 1207mg/kg (1207mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Pharmazie. Vol. 31, Pg. 317, 1976.

【Octanol/Water Partition Coefficient】
log Kow= 2.32 (experimental)
【Report】

The p-Chloroacetophenone, with the?CAS registry number 99-91-2, has the IUPAC name of 1-(4-chlorophenyl)ethanone. For being a kind of clear colourless to yellowish liquid after melting, this chemical is usually applied as in the synthesis of mandelic acid, fluorescent [optical] whitening agent and other fined chemistry. In addition, its product categories are including Chlorobenzene Series; Acetophenone Series; Aromatic Acetophenones & Derivatives (substituted); Organics; C7 to C8; Carbonyl Compounds; Ketones.

The physical properties of this chemical are as below: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.426; (4)ACD/LogD (pH 7.4): 2.426; (5)ACD/BCF (pH 5.5): 41.075; (6)ACD/BCF (pH 7.4): 41.075; (7)ACD/KOC (pH 5.5): 497.296; (8)ACD/KOC (pH 7.4): 497.296; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 41.176 cm3; (15)Molar Volume: 132.915 cm3; (16)Polarizability: 16.323×10-24 cm3; (17)Surface Tension: 37.233 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 107.069 °C; (20)Enthalpy of Vaporization: 47.456 kJ/mol; (21)Boiling Point: 237.727 °C at 760 mmHg; (22)Vapour Pressure: 0.044 mmHg at 25°C; (23)Exact Mass: 154.018543; (24)MonoIsotopic Mass: 154.018543; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 10; (27)Complexity: 125.

Production method of this chemical: 1-(4-chloro-phenyl)-ethanol could react to produce p-Chloroacetophenone.?This?reaction could happen in the presence of the reagent of?benzyltriphenylphosphonium dichromate, and it needs the reaction time of 5 min with the yield of?94 %.

When you are dealing with this chemical, you should be much more cautious. For one thing, it is toxic which may at low levels cause damage to health. Then it is irritating to eyes, respiratory system and skin Very, and will have risk of serious damage to eyes. For another thing, it is harmful which may cause damage to health.

Therefore, you should take the following instructions. Wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). And after contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC=C(C=C1)Cl
(2)InChI: InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
(3)InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TCLo inhalation 1mg/m3/1M (1mg/m3) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE		 "Manual of Pharmacology and Its Applications to Therapeutics and Toxicology," 8th ed., Sollman, T., Philadelphia, W.B. Saunders Co., 1957Vol. 8, Pg. 192, 1957.
mouse LC50 inhalation 1752mg/m3/15M (1752mg/m3)
JAT, Journal of Applied Toxicology. Vol. 14, Pg. 411, 1994.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)
National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 1207mg/kg (1207mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION		 Pharmazie. Vol. 31, Pg. 317, 1976.

【Disposal Methods】
The following wastewater treatment technologies have been investigated for acetophenone: concentration process: activated carbon. /Acetophenone/
The following wastewater treatment technologies have been investigated for acetophenone: concentration process: resin adsorption. /Acetophenone/

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

REACTION OF CHLOROBENZENE AND ACETIC ANHYDRIDE CATALYZED BY ALUMINUM CHLORIDE, AND SEPARATION OF ISOMERS.
U.S. Production

(1972) PROBABLY GREATER THAN 4.54X10+5 G (EST)
(1975) PROBABLY GREATER THAN 4.54X10+5 G
【Usage】

Chemical intermediate for pharmaceuticals.

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: If released to soil, an estimated soil adsorption coefficient for p-chloroacetophenone of 436 obtained from an experimental log octanol/water partition coefficient of 2.32(1) and an appropriate regression equation(2), indicates that it will display moderate mobility in soil(3). An estimated Henry's Law constant of 9.3X10-4 atm cu-m/mole at 25 deg C(4,SRC) indicates that p-chloroacetophenone will rapidly volatilize from moist soil to the atmosphere(SRC). An estimated vapor pressure of 0.51 mm Hg at 25 deg C(1-2,4,SRC) indicates that p-chloroacetophenone will only slowly volatilize from dry soil to the atmosphere(SRC).
AQUATIC FATE: If released to water, p-chloroacetophenone is expected to rapidly volatilize to the atmosphere. Based on an estimated Henry's Law constant of 9.3X10-4 atm cu-m/mole at 25 deg C(1,SRC), the estimated half-life for volatilization of p-chloroacetophenone from a model river 1 m deep flowing at 1 m/sec with a wind speed of 3 m/sec is 4.8 hrs(2,SRC). A bioconcentration factor of 34 estimated from an experimental log octanol/water partition coefficient of 2.32(3) using an appropriate regression equation(2) indicates that p-chloroacetophenone will not bioconcentrate in fish and aquatic organisms(SRC). An estimated soil adsorption coefficient of 436(2-3,SRC) indicates that it may weakly adsorb to sediment and suspended organic matter(SRC).
ATMOSPHERIC FATE: If released to the atmosphere, an estimated rate constant for the gas-phase reaction of p-chloroacetophenone with photochemically produced hydroxyl radicals of 1.16X10-12 cu-cm/ molec sec(1,SRC) translates to an atmospheric half-life of 13.8 days using an average atmospheric hydroxyl radical concn of 5X10+5 molec/cu-cm(1,SRC).

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