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67335-43-7

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Basic Information
CAS No.: 67335-43-7
Name: (3S)-3,4-Dihydrobenzo[a]anthracene-3α,4β-diol
Article Data: 7
Molecular Structure:
Molecular Structure of 67335-43-7 ((3S)-3,4-Dihydrobenzo[a]anthracene-3α,4β-diol)
Formula: C18H14 O2
Molecular Weight: 262.308
Synonyms: Benz[a]anthracene-3,4-diol,3,4-dihydro-, (3S-trans)- (9CI); (+)-3,4-Dihydroxy-3,4-dihydrobenz[a]anthracene
Density: 1.367g/cm3
Boiling Point: 525.2°C at 760 mmHg
Flash Point: 257.2°C
Safety: Questionable carcinogen with experimental tumorigenic data by skin contact. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 40.46000
LogP: 3.41410
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Chemistry

Molecular Structure of (+)-(3S,4S)trans Benz(a)anthracene-3,4-dihydrodiol (CAS NO. 67335-43-7):

IUPAC Name: (3S,4S)-3,4-Dihydrobenzo[a]anthracene-3,4-diol 
Molecular Formula: C18H14O2
Molecular Weight: 262.302560 g/mol
XLogP3-AA: 3
H-Bond Donor: 2
H-Bond Acceptor: 2
Canonical SMILES: C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=CC(C4O)O
Isomeric SMILES: C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C=C[C@@H]([C@H]4O)O
InChI: InChI=1S/C18H14O2/c19-17-8-7-14-15(18(17)20)6-5-13-9-11-3-1-2-4-12(11)10-16(13)14/h1-10,17-20H/t17-,18-/m0/s1
InChIKey: KUBYVPFVNKJERF-ROUUACIJSA-N
Index of Refraction: 1.793
Molar Refractivity: 81.5 cm3
Molar Volume: 191.7 cm3
Surface Tension: 65.7 dyne/cm
Density: 1.367 g/cm3
Flash Point: 257.2 °C
Enthalpy of Vaporization: 84.14 kJ/mol
Boiling Point: 525.2 °C at 760 mmHg
Vapour Pressure of (+)-(3S,4S)trans Benz(a)anthracene-3,4-dihydrodiol (CAS NO. 67335-43-7): 7.35E-12 mmHg at 25 °C

Safety Profile

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

Specification

  (+)-(3S,4S)trans Benz(a)anthracene-3,4-dihydrodiol with cas registry number of 67335-43-7 is also called for (+)-(3S,4S)-trans-3,4-Dihydro-3,4-dihydroxybenz(a)anthracene ; (+)-(3S,4S)-trans-3,4-Dihydro-3,4-dihydroxybenzo(a)anthracene ; Benz(a)anthracene, 3,4-dihydro-3,4-dihydroxy-, (E)-(+)-, (3S,4S) .