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Basic Information
CAS No.: 794-00-3
Name: 7,12-Dimethyl-5-fluorobenz[a]anthracene
Molecular Structure:
Molecular Structure of 794-00-3 (7,12-Dimethyl-5-fluorobenz[a]anthracene)
Formula: C20H15F
Molecular Weight: 274.338
Synonyms: 5-Fluoro-7,2-dimethylbenzanthracen;3-Fluor-9,10-dimethyl-1.2-benzanthracen;
Density: 1.2g/cm3
Boiling Point: 466.4°Cat760mmHg
Flash Point: 213.3°C
Safety: Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. An initiator. When heated to decomposition it emits toxic fumes of F−.
PSA: 0.00000
LogP: 5.90210
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Chemistry

IUPAC Name: 5-Fluoro-7,12-dimethylbenzo[b]phenanthrene
Synonyms of 7,12-Dimethyl-5-fluorobenz(a)anthracene (CAS NO.794-00-3): 5-Fluoro-7,12-dimethylbenz(a)anthracene ; Benz(a)anthracene, 5-fluoro-7,12-dimethyl- (8CI)(9CI) ; Benz(a)anthracene, 7,12-dimethyl-5-fluoro-
CAS NO: 794-00-3
Molecular Formula: C20H15F
Molecular Weight: 274.3315
Molecular Structure :
H bond acceptors: 0
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 0 Å2
Index of Refraction: 1.711
Molar Refractivity: 89.42 cm3
Molar Volume: 228.5 cm3
Surface Tension: 47.8 dyne/cm
Density: 1.2 g/cm3
Flash Point: 213.3 °C
Enthalpy of Vaporization: 70.03 kJ/mol
Boiling Point: 466.4 °C at 760 mmHg
Vapour Pressure: 1.99E-08 mmHg at 25°C
InChI: InChI=1/C20H15F/c1-12-14-7-3-4-8-15(14)13(2)20-17-10-6-5-9-16(17)19(21)11-18(12)20/h3-11H,1-2H3
InChIKey: AXKHSIBLEVOWME-UHFFFAOYAU
Std. InChI: InChI=1S/C20H15F/c1-12-14-7-3-4-8-15(14)13(2)20-17-10-6-5-9-16(17)19(21)11-18(12)20/h3-11H,1-2H3
Std. InChIKey: AXKHSIBLEVOWME-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-hmn:hla 70 µmol/L

     MUREAV    Mutation Research. 92 (1982),427.
2.    

scu-rat TDLo:823 mg/kg/10W-I:ETA

     JMCMAR    Journal of Medicinal Chemistry. 21 (1978),1076.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental tumorigenic data. Human mutation data reported. An initiator. When 7,12-Dimethyl-5-fluorobenz(a)anthracene (CAS NO.794-00-3) is heated to decomposition, it emits toxic fumes of F−.