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61443-57-0

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Basic Information
CAS No.: 61443-57-0
Name: (7R,8R)-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol
Article Data: 8
Molecular Structure:
Molecular Structure of 61443-57-0 ((7R,8R)-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol)
Formula: C20H14O2
Molecular Weight: 286.34
Density: 1.46g/cm3
Boiling Point: 553.3°Cat760mmHg
Flash Point: 268.6°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.
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Chemistry

Molecular Structure of (+,-)-trans-7,8-Dihydroxy-7,8-dihydrobenzo(a)pyrene (CAS NO. 61443-57-0):

IUPAC Name: (7S,8S)-7,8-Dihydrobenzo[a]pyrene-7,8-diol
Molecular Formula: C20H14O2
Molecular Weight: 286.323960 g/mol
XLogP3-AA: 3.9
H-Bond Donor: 2
H-Bond Acceptor: 2
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2
Isomeric SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C[C@@H]([C@H]5O)O)C=C2
InChI: InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20-/m0/s1
InChIKey: YDXRLMMGARHIIC-PXNSSMCTSA-N
Index of Refraction: 1.911
Molar Refractivity: 92.03 cm3
Molar Volume: 196 cm3
Surface Tension: 76.9 dyne/cm
Density: 1.46 g/cm3
Flash Point: 268.6 °C
Enthalpy of Vaporization: 87.77 kJ/mol
Boiling Point: 553.3 °C at 760 mmHg
Vapour Pressure of (+,-)-trans-7,8-Dihydroxy-7,8-dihydrobenzo(a)pyrene (CAS NO. 61443-57-0): 4.47E-13 mmHg at 25 °C

Toxicity Data With Reference

1.    

dnd-rat:lvr 20 µmol/L

     CRNGDP    Carcinogenesis. 3 (1982),861.
2.    

msc-mus:fbr 200 nmol/L

     CNREA8    Cancer Research. 42 (1982),1866.

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 it emits toxic fumes of NOx.

Specification

  (+,-)-trans-7,8-Dihydroxy-7,8-dihydrobenzo(a)pyrene with cas registry number of 61443-57-0 is also called for (+-)-trans-BP 7,8-dihydrodiol ; (+/-)-Benzo(a)pyrene-7,8-dihydrodiol ; (+/-)-trans-7,8-Dihydrobenzo(a)pyrene-7,8-diol ; (+-)-trans-7,8-Dihydrobenzo(a)pyrene-7,8-diol ; (+/-)-trans-7,8-Dihydroxy-7,8-dihyrobenzo(a)pyrene ; CCRIS 77 ; Benzo(a)pyrene, 7,8-dihydro-7,8-dihydroxy-, (+-)-trans- ; Benzo(a)pyrene-7,8-diol, 7,8-dihydro-, (7R,8R)-rel- .