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64977-48-6

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Basic Information
CAS No.: 64977-48-6
Name: 9-FLUORO-5-METHYLCHRYSENE
Molecular Structure:
Molecular Structure of 64977-48-6 (9-FLUORO-5-METHYLCHRYSENE)
Formula: C19H13F
Molecular Weight: 260.32
Synonyms: 9-Fluoro-5-methylchrysene;CHRYSENE,9-FLUORO-5-METHYL;9-Fluor-5-methylchrysen;
Density: 1.226g/cm3
Boiling Point: 452.4°Cat760mmHg
Flash Point: 199.4°C
Safety: Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of F−. See also CHRYSENE.
PSA: 0.00000
LogP: 5.59370
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Chemistry

Molecular Formula: C19H13F
Molecular Weight: 260.304923 g/mol
The Molecular Structure of 9-Fluoro-5-methylchrysene (CAS NO.64977-48-6):

IUPAC: 3-fluoro-11-methylchrysene 
Density: 1.226 g/cm3
Flash Point: 199.4 °C
Enthalpy of Vaporization: 68.43 kJ/mol
Boiling Point: 452.4 °C at 760 mmHg
Vapour Pressure: 6.04E-08 mmHg at 25°C 
Index of Refraction: 1.728
Molar Refractivity: 84.59 cm3
Molar Volume: 212.2 cm3
Surface Tension: 49.6 dyne/cm
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.42
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 5.5): 44755.8
ACD/BCF (pH 7.4): 44755.8
ACD/KOC (pH 5.5): 74243.9
ACD/KOC (pH 7.4): 74243.9 
InChI: InChI=1/C19H13F/c1-12-10-14-6-8-15(20)11-18(14)17-9-7-13-4-2-3-5-16(13)19(12)17/h2-11H,1H3
Smiles: c12c(c3c(ccc(c3)F)cc2C)ccc2c1cccc2 
Classification Code: Mutation data,Tumor data

Toxicity Data With Reference

1.    

mma-sat 20 µg/plate

     JMCMAR    Journal of Medicinal Chemistry. 21 (1978),38.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of F−. See also CHRYSENE.

Specification

 9-Fluoro-5-methylchrysene (CAS NO.64977-48-6) is also called as BRN 2530698 ; Chrysene, 9-fluoro-5-methyl- .