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3067-14-9

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Basic Information
CAS No.: 3067-14-9
Name: CCRIS 799
Article Data: 2
Molecular Structure:
Molecular Structure of 3067-14-9 (CCRIS 799)
Formula: C20H10 O2
Molecular Weight: 282.298
Synonyms: 3,6-Dihydrobenzo[a]pyrene-3,6-dione;Benzo[a]pyrene-3,6-quinone
Density: 1.426g/cm3
Melting Point: 291°C (rough estimate)
Boiling Point: 563.9°C at 760 mmHg
Flash Point: 206.2°C
Safety: Questionable carcinogen with experimental neoplastigenic data by skin contact. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 34.14000
LogP: 4.26070
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Chemistry

Product Name: Benzo(a)pyrene 3,6-dione (CAS NO.3067-14-9)


Molecular Formula: C20H10O2
Molecular Weight: 282.30g/mol
Mol File: 3067-14-9.mol
Boiling point: 563.9 °C at 760 mmHg
Flash Point: 206.2 °C
Density: 1.426 g/cm3
Surface Tension: 71 dyne/cm
Enthalpy of Vaporization: 84.74 kJ/mol
Vapour Pressure: 9.68E-13 mmHg at 25°C
XLogP3-AA: 4.3
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Benzo(a)pyrene 3,6-dione (CAS NO.3067-14-9):
  IUPAC Name: benzo[b]pyrene-3,6-dione
Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C=CC5=O)C2=O
  InChI: InChI=1S/C20H10O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15
(17)18(11)19(13)16/h1-10H 
  InChIKey: MYRYNZSMCVOJHZ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mma-sat 5 µg/plate

     ENMUDM    Environmental Mutagenesis. 7 (1985),839.
2.    

dnd-hmn:fbr 1 µmol/L

     TOLED5    Toxicology Letters. 28 (1985),37.
3.    

msc-ham:lng 2 mg/L

     CNREA8    Cancer Research. 36 (1976),3350.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

Questionable carcinogen with experimental neoplastigenic data by skin contact. Human mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Benzo(a)pyrene 3,6-dione ,its CAS NO. is 3067-14-9,the synonyms is Benzo(a)pyrene-3,6-quinone ; 3,6-Benzo(a)pyrenedione ; 3,6-Benzo(a)pyrenequinone ; 3-07-00-04370 (Beilstein Handbook Reference) ; BP-3,6-Quinone ; BRN 2334218  ; CCRIS 799 .