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64920-31-6

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Basic Information
CAS No.: 64920-31-6
Name: CHRYSENE-TRANS-1,2-DIHYDRODIOL
Article Data: 2
Molecular Structure:
Molecular Structure of 64920-31-6 (CHRYSENE-TRANS-1,2-DIHYDRODIOL)
Formula: C18H14 O2
Molecular Weight: 262.308
Synonyms: 1,2-Chrysenediol,1,2-dihydro-, trans-; trans-1,2-Dihydro-1,2-dihydroxychrysene;trans-1,2-Dihydroxy-1,2-dihydrochrysene
Density: 1.367 g/cm3
Boiling Point: 525.2 °C at 760 mmHg
Flash Point: 257.2 °C
Safety: Questionable carcinogen with neoplastigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 40.46000
LogP: 3.41410
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Chemistry

Molecule structure of  trans-1,2-Dihydro-1,2-dihydroxychrysene (CAS NO.64920-31-6) :

IUPAC Name: (1R,2R)-1,2-dihydrochrysene-1,2-diol 
Molecular Weight: 262.30256 g/mol
Molecular Formula: C18H14O2 
Density: 1.367 g/cm3 
Boiling Point: 525.2 °C at 760 mmHg 
Flash Point: 257.2 °C
Index of Refraction: 1.793
Molar Refractivity: 81.5 cm3
Molar Volume: 191.7 cm3
Polarizability: 32.31×10-24 cm3
Surface Tension: 65.7 dyne/cm 
Enthalpy of Vaporization: 84.14 kJ/mol
Vapour Pressure: 7.35E-12 mmHg at 25 °C
XLogP3-AA: 3.3
H-Bond Donor: 2
H-Bond Acceptor: 2
Exact Mass: 262.09938
MonoIsotopic Mass: 262.09938
Topological Polar Surface Area: 40.5
Heavy Atom Count: 20
Complexity: 391
Defined Atom StereoCenter Count: 2
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(C4O)O
Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=C[C@H]([C@@H]4O)O
InChI: InChI=1S/C18H14O2/c19-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)18(17)20/h1-10,17-20H/t17-,18-/m1/s1
InChIKey of trans-1,2-Dihydro-1,2-dihydroxychrysene (CAS NO.64920-31-6) : BIMJIRFFDLQHJJ-QZTJIDSGSA-N

Toxicity Data With Reference

1.    

mmo-sat 5 µg/plate

    CNREA8    Cancer Research. 44 (1984),3408.
2.    

mma-sat 37,500 pmol/plate

    BBRCA9    Biochemical and Biophysical Research Communications. 78 (1977),847.

Safety Profile

Questionable carcinogen with neoplastigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

  trans-1,2-Dihydro-1,2-dihydroxychrysene (CAS NO.64920-31-6) is also called CCRIS 2019 ; trans-1,2-ihydrochrysene-1,2-diol ; trans-1,2-Dihydroxy-1,2-dihydrochrysene ; 1,2-Chrysenediol, 1,2-dihydro-, (E)- .