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  • 4-Methylbenzophenone
Name:4-Methylbenzophenone
CAS No:134-84-9

PRODUCT DESCRIPTION

【Name】
4-Methylbenzophenone
【CAS Registry number】
134-84-9
【Synonyms】
p-Methylbenzophenone
4-Methyl benzophenone
Benzophenone, 4-methyl-
Phenyl p-tolyl ketone
Methanone, (4-methylphenyl)phenyl-
p-Benzophenone, methyl-
cyclohexyl-(4-methylphenyl)methanone
(4-methylphenyl)-phenyl-methanone
p-Benzoyltoluene
Photoinitiator-4MBP
phenyl(p-tolyl)methanone
【EINECS(EC#)】
205-159-1
【Molecular Formula】
C14H12O (Products with the same molecular formula)
【Molecular Weight】
196.25
【Inchi】
InChI=1/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
【InChIKey】
WXPWZZHELZEVPO-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
【MOL File】
134-84-9.mol

Chemical and Physical Properties

【Appearance】
white to slightly yellow powder
【Density】
1.067 g/cm3
【Melting Point】
53-57℃
【Boiling Point】
326℃
【Vapour】
0.000413mmHg at 25°C
【Refractive Index】
1.534
【Flash Point】
143℃
【Water】
Insoluble AUTOIGNITION
【Solubilities】
Insoluble
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:196.24448 [g/mol]
Molecular Formula:C14H12O
XLogP3:3.8
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:2
Tautomer Count:4
Exact Mass:196.088815
MonoIsotopic Mass:196.088815
Topological Polar Surface Area:17.1
Heavy Atom Count:15
Formal Charge:0
Complexity:207
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:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R22
【Safety Statements 】
S24/25
【Hazard Note】

Harmful/Irritant

【Safety】
Poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
【Transport】
HAZARD
【Specification】

The 4-Methyl benzophenone, with its CAS registry number 134-84-9, has the IUPAC name of (4-methylphenyl)-phenylmethanone. For being a kind of white to beige crystalline powder or crystals, its product categories are including Aromatic Benzophenones & Derivatives (substituted); Benzophenone; Organic Photoinitiators; Polymerization Initiators. As to its usage, it can be used as UV absorber and pharmaceutical intermediates.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 343.92; (6)ACD/BCF (pH 7.4): 343.92; (7)ACD/KOC (pH 5.5): 2276.15; (8)ACD/KOC (pH 7.4): 2276.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 ; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 60.87 cm3; (15)Molar Volume: 183.8 cm3; (16)Polarizability: 24.13×10-24 cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.067 g/cm3; (19)Flash Point: 141 °C; (20)Enthalpy of Vaporization: 57.05 kJ/mol; (21)Boiling Point: 328.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000194 mmHg at 25°C; (23)Exact Mass: 196.088815; (24)MonoIsotopic Mass: 196.088815; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 15; (27)Complexity: 207.

Use of this chemical: 4-Methyl benzophenone could react to produce 1-benzyl-4-methyl-benzene. This reaction could happen in the presence of the reagent?of?zinc dust.

Production method of this chemical: phenyl-p-tolyl-methanethione could react to produce 4-Methyl benzophenone. This reaction could happen in the presence of the reagent of clayfen, and?it needs the?reaction time of 90 s in the condition of microwave irradiation.

When you are dealing with this chemical, you should be very careful. For being a kind of irritant which may cause inflammation to the skin or other mucous membranes, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if swallowed. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
(2)InChI: InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
(3)InChIKey: WXPWZZHELZEVPO-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)
National Technical Information Service. Vol. AD277-689,

【Report】

The 4-Methyl benzophenone, with its CAS registry number 134-84-9, has the IUPAC name of (4-methylphenyl)-phenylmethanone. For being a kind of white to beige crystalline powder or crystals, its product categories are including Aromatic Benzophenones & Derivatives (substituted); Benzophenone; Organic Photoinitiators; Polymerization Initiators. As to its usage, it can be used as UV absorber and pharmaceutical intermediates.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 343.92; (6)ACD/BCF (pH 7.4): 343.92; (7)ACD/KOC (pH 5.5): 2276.15; (8)ACD/KOC (pH 7.4): 2276.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 ; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 60.87 cm3; (15)Molar Volume: 183.8 cm3; (16)Polarizability: 24.13×10-24 cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.067 g/cm3; (19)Flash Point: 141 °C; (20)Enthalpy of Vaporization: 57.05 kJ/mol; (21)Boiling Point: 328.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000194 mmHg at 25°C; (23)Exact Mass: 196.088815; (24)MonoIsotopic Mass: 196.088815; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 15; (27)Complexity: 207.

Use of this chemical: 4-Methyl benzophenone could react to produce 1-benzyl-4-methyl-benzene. This reaction could happen in the presence of the reagent?of?zinc dust.

Production method of this chemical: phenyl-p-tolyl-methanethione could react to produce 4-Methyl benzophenone. This reaction could happen in the presence of the reagent of clayfen, and?it needs the?reaction time of 90 s in the condition of microwave irradiation.

When you are dealing with this chemical, you should be very careful. For being a kind of irritant which may cause inflammation to the skin or other mucous membranes, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if swallowed. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
(2)InChI: InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
(3)InChIKey: WXPWZZHELZEVPO-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 250mg/kg (250mg/kg)
National Technical Information Service. Vol. AD277-689,

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