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66267-18-3

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Basic Information
CAS No.: 66267-18-3
Name: (1S,2S)-1,2-dihydrobenzo[k]tetraphene-1,2-diol
Article Data: 3
Molecular Structure:
Molecular Structure of 66267-18-3 ((1S,2S)-1,2-dihydrobenzo[k]tetraphene-1,2-diol)
Formula: C22H16O2
Molecular Weight: 312.368
Synonyms: TRANS-1,2-DIHYDROXY-1,2-DIHYDROBENZO(A,H)ANTHRACENE;trans-1,2-dihydroxy-1,2-dihydrodibenz(a,h)anthracene;trans-1,2-dihydroxy-1,2-dihydrodibenz[a,h]anthracene;
Density: 1.382g/cm3
Boiling Point: 606.1°Cat760mmHg
Flash Point: 289.5°C
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 40.46000
LogP: 4.56730
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Chemistry

Molecule structure of trans-1,2-Dihydroxy-1,2-dihydrobenzo(a,h)anthracene (CAS NO.66267-18-3) :

IUPAC Name: (8S,9S)-8,9-dihydronaphtho[1,2-b]phenanthrene-8,9-diol 
Molecular Weight: 312.36124 g/mol
Molecular Formula: C22H16O2 
Density: 1.382 g/cm3 
Boiling Point: 606.1 °C at 760 mmHg 
Flash Point: 289.5 °C
Index of Refraction: 1.831
Molar Refractivity: 99.35 cm3
Molar Volume: 225.8 cm3
Polarizability: 39.38×10-24 cm3
Surface Tension: 68.5 dyne/cm 
Enthalpy of Vaporization: 94.74 kJ/mol
Vapour Pressure: 1.52E-15 mmHg at 25 °C
XLogP3-AA: 4.5
H-Bond Donor: 2
H-Bond Acceptor: 2
Exact Mass: 312.11503
MonoIsotopic Mass: 312.11503
Topological Polar Surface Area: 40.5
Heavy Atom Count: 24
Complexity: 500
Defined Atom StereoCenter Count: 2
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=C3)C(C(C=C5)O)O
Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=C3)[C@@H]([C@H](C=C5)O)O
InChI: InChI=1S/C22H16O2/c23-20-10-9-14-6-8-16-11-18-15(12-19(16)21(14)22(20)24)7-5-13-3-1-2-4-17(13)18/h1-12,20,22-24H/t20-,22+/m0/s1
InChIKey of trans-1,2-Dihydroxy-1,2-dihydrobenzo(a,h)anthracene (CAS NO.66267-18-3) : YNRNDZFOPXEGFK-RBBKRZOGSA-N

Safety Profile

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

Specification

 trans-1,2-Dihydroxy-1,2-dihydrobenzo(a,h)anthracene (CAS NO.66267-18-3) is also called DBA 1,2-dihydrodiol ; trans-1,2-Dihydro-1,2-dihydroxydibenz(a,h)anthracene ; trans-1,2-Dihydroxy-1,2-dihydrobenz(a,h)anthracene ; Dibenz(a,h)anthracene, 1,2-dihydro-1,2-dihydroxy-, (E)- .