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2381-39-7

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Basic Information
CAS No.: 2381-39-7
Name: 6-METHYLBENZO[A]PYRENE
Article Data: 6
Molecular Structure:
Molecular Structure of 2381-39-7 (6-METHYLBENZO[A]PYRENE)
Formula: C21H14
Molecular Weight: 266.342
Synonyms: 6-Methyl-3,4-benzopyrene;6-Methylbenzo[a]pyrene
EINECS: 219-179-3
Density: 1.254 g/cm3
Melting Point: 171.25°C
Boiling Point: 479.4 °C
Flash Point: 236.7 °C
Safety: Questionable carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data by skin contact. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 0.00000
LogP: 6.04560
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Chemistry

Empirical Formula of 6-Methylbenzo(a)pyrene (CAS NO.2381-39-7): C21H14
Molecular Weight: 266.3359 g/mol
EINECS: 219-179-3 
Index of Refraction: 1.853
Density: 1.254 g/cm3
Flash Point: 236.7 °C
Enthalpy of Vaporization: 71.53 kJ/mol
Boiling Point: 479.4 °C at 760 mmHg
Vapour Pressure: 6.9E-09 mmHg at 25 °C
Structure of 6-Methylbenzo(a)pyrene (CAS NO.2381-39-7):
                     
IUPAC Name: 6-Methylbenzo[a]pyrene
Canonical SMILES: CC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C15
InChI: InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
InChIKey: YFYHJNJCAGHSFA-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mma-sat 6250 ng/plate

     CNREA8    Cancer Research. 47 (1987),1509.
2.    

dnd-mus-skn 8 µmol/kg

     CBINA8    Chemico-Biological Interactions. 47 (1983),111.
3.    

mma-ham:lng 3800 nmol/L

     PNASA6    Proceedings of the National Academy of Sciences of the United States of America. 73 (1976),607.
4.    

dnd-uns:lyms 30 µmol/L

     CBINA8    Chemico-Biological Interactions. 47 (1983),87.
5.    

skn-mus TDLo:43 mg/kg/20W-I:CAR

     CBINA8    Chemico-Biological Interactions. 22 (1978),53.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental carcinogenic, neoplastigenic, and tumorigenic data by skin contact. Mutation data reported. When heated to decomposition 6-Methylbenzo(a)pyrene (CAS NO.2381-39-7) emits toxic fumes of NOx.

Specification

 6-Methylbenzo(a)pyrene , its cas register number is 2381-39-7. It also can be called 5-Methyl-3,4-benzopyrene ; 6-Methylbenzo(def)chrysene ; and Benzo(a)pyrene, 6-methyl- .