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Your Location：Home>Product Center >> Ketone products >> Anisole
  • Anisole
Name:Anisole
CAS No:100-66-3

PRODUCT DESCRIPTION

【Name】
Anisole
【Iupac name】
anisole
【CAS Registry number】
100-66-3
【Synonyms】
Methoxybenzene
Methyl phenyl ether
ANISOL (METHOXYBENZENE)
Phenol methyl ether
Phenyl methyl ether
Phenylmethylether:
【EINECS(EC#)】
202-876-1
【Molecular Formula】
C7H8O (Products with the same molecular formula)
【Molecular Weight】
108.14
【Inchi】
InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
【InChIKey】
RDOXTESZEPMUJZ-UHFFFAOYSA-N
【Canonical SMILES】
COC1=CC=CC=C1
【MOL File】
100-66-3.mol

Chemical and Physical Properties

【Appearance】
clear straw colored liquid
【Density】
0.995
【Melting Point】
-37℃
【Boiling Point】
154℃
【Vapour】
4.24mmHg at 25°C
【Refractive Index】
1.516-1.519
【Flash Point】
43℃
【Water】
1.6 g/L (20℃)
【Solubilities】
1.6 g/L (20 oC) in water
【Color/Form】
MOBILE LIQUID, CLEAR STRAW COLOR
Colorless liquid
【Stability】
Stable. Flammable. Incompatible with strong oxidizing agents.
【Storage temp】
Store at RT.
【Spectral properties】
INDEX OF REFRACTION: 1.51791 AT 20 DEG C/D
IR: 362 (Sadtler Research Laboratories IR Grating Collection)
UV: 861 (Sadtler Research Laboratories Spectral Collection)
NMR: 162 (Varian Associates NMR Spectra Catalogue)
MASS: 337 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
【Computed Properties】
Molecular Weight:108.13782 [g/mol]
Molecular Formula:C7H8O
XLogP3:2.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:108.057515
MonoIsotopic Mass:108.057515
Topological Polar Surface Area:9.2
Heavy Atom Count:8
Formal Charge:0
Complexity:55.4
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:1

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R10;R20;R38
【Safety Statements 】
S16;S26;S37/39
【HazardClass】
3
【Safety】
Hazard Codes:Xn
Risk Statements:10-38-20
10:Flammable
38:Irritating to the skin
20:Harmful by inhalation
Safety Statements:37/39-26-16-24/25
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
16:Keep away from sources of ignition - No smoking
24/25:Avoid contact with skin and eyes
RIDADR:UN 2222 3/PG 3
WGK Germany:2
HazardClass:3
PackingGroup:III
Hazardous Substances Data:100-66-3(Hazardous Substances Data)
【PackingGroup 】
III
【Transport】
UN 2222
【Fire Fighting Procedures】
If material on fir or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use foam, dry chemical, or carbon dioxide. Keep run-off water out of sewers and water sources.
【DOT Emergency Guidelines】
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. Substances may be transported hot.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Health: Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Evacuation: Large spill: Consider initial downwind evacuation for at least 300 meters (1000 feet). 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.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Fire: Caution: All these products have a very low flash point: Use of water spray when fighting fire may be inefficient. CAUTION: For mixture containing a high percentage of an alcohol or polar solvent, alcohol-resistant foam may be more effective. Small fires: Dry chemical, CO2, water spray or regular foam. Large fires: Water spray, fog or regular foam. Use water spray or fog; do not use straight streams. Move containers from fire area if you can do it without risk. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. 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. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor suppressing foam may be used to reduce vapors. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. Use clean non-sparking tools to collect absorbed material. Large spills: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor; but may not prevent ignition in closed spaces.
/GUIDE 128: FLAMMABLE LIQUIDS (NON-POLAR/WATER-IMMISCIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. 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. Wash skin with soap and water. Keep victim warm and quiet. In case of burns, immediately cool affected skin for as long as possible with cold water. Do not remove clothing if adhering to skin. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.
【Exposure Standards and Regulations】
Anisole is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: 1) the quantity added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) when intended for use in or on food it is of appropriate food grade and is prepared and handled as a food ingredient.
【Other Preventative Measures】
If material not on fire and not involved in fire: keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to knock-down vapors.
Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. ... If contact with the material anticipated, wear appropriate chemical protective clothing.
【Specification】

Clear straw colored liquid
Safety Statements:37/39-26-16-24/25
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
16:Keep away from sources of ignition - No smoking
24/25:Avoid contact with skin and eyes
【Octanol/Water Partition Coefficient】
Log Kow = 2.11
【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

REACTION OF PHENOL AND METHYL CHLORIDE IN THE PRESENCE OF SODIUM HYDROXIDE
FROM BROMOBENZENE; BY PASSING METHYL CHLORIDE INTO SUSPENSION OF SODIUM PHENOLATE IN LIQ AMMONIA. ...
U.S. Imports

(1983) 9.01X10+6 g
U.S. Production

(1972) 8.85X10+7 GRAMS
(1975) PROBABLY GREATER THAN 9.1X10+5 GRAMS

Biomedical Effects and Toxicity

【Pharmacological Action】
Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
【Biomedical Effects and Toxicity】
IN SITU PERFUSION IN RAT USED TO STUDY GASTROINTESTINAL ABSORPTION OF 4 FOOD ADDITIVES DERIVED FROM METHOXYBENZENE INCL ANISOLE. CMPD LARGELY WERE ABSORBED FROM DIGESTIVE TRACT BY PASSIVE DIFFUSION. ABSORPTION KINETICS VARY & ARE EXPLAINED BY DIFFERENCES IN LIPOSOLUBILITY. [FRITSCH P ET AL; FOOD COSMET TOXICOL 13 (3): 359 (1975)] PubMed Abstract

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a recommended classification scheme(2), the experimentally-determined Koc value for anisole of 35(1) suggests that it will be highly mobile in soil and may leach(SRC). Its estimated Henry's Law constant(3), 4.35X10-3 atm-cu m/mole(SRC), vapor pressure, 3.4 mm Hg at 25 deg C(5), and low adsorptivity to soil indicate that volatilization may be an important fate process from both moist and dry soil surfaces(4,SRC). Anisole has been demonstrated to be readily biodegradable in screening tests(6-8) and therefore may readily biodegrade in soil(SRC).
AQUATIC FATE: Anisole should volatilize from water based on its estimated Henry's Law constant of 4.4X10-3 atm-cu m/mole(SRC), derived from a fragment constant estimation method(3). Estimated half-lives for a model river and model lake are 3.2 hr and 4.2 days, respectively(4,SRC). Anisole has been demonstrated to be readily biodegradable in screening tests(5,6) and therefore may biodegrade in natural water(SRC). When anisole was added to a model aquatic ecosystem with fish, mosquito larva, alga, daphnia, and snails and incubated for 24 hr, the concentration of anisole was considerably reduced (by approximately 93%) and degradation products were found in the water(1). A Russian study reported that anisole was stable in water for 4 days(2). The details of the study were not available. According to a recommended classification scheme(8), experimental bioaccumulation factors obtained from a model aquatic ecosystem along with evidence of metabolism in aquatic organisms(1) suggests that bioaccumulation of anisole should not be a concern(SRC).
ATMOSPHERIC FATE: According to a theory of gas/particle partitioning of semivolatile organic compounds in the atmosphere(2), anisole, which has a vapor pressure of 3.5 mm Hg at 25 deg C(3) will exist in the ambient atmosphere as a vapor(SRC). Vapor-phase anisole is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 22 hr(1,SRC). Anisole's water solubility in water is 1520 mg/L(4), and therefore it may be washed out of the atmosphere by rain(SRC).

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