Molecular Structure of (+-)-trans-1-beta,2-alpha-Dihydroxy-3-alpha,4-alpha-epoxy-1,2,3,4-tetrahydrobenz(a)anthracene (CAS NO. 64838-75-1):

Molecular Formula: C₁₈H₁₄O₃
Molecular Weight: 278.301960 g/mol
XLogP3-AA: 2
H-Bond Donor: 2
H-Bond Acceptor: 3
Isomeric SMILES: C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3[C@H]([C@@H]([C@H]5[C@@H]4O5)O)O
InChI: InChI=1S/C18H14O3/c19-15-14-12(17-18(21-17)16(15)20)6-5-11-7-9-3-1-2-4-10(9)8-13(11)14/h1-8,15-20H/t15-,16+,17-,18+/m1/s1
InChIKey: DSFRWEJPOFEAGF-XDNAFOTISA-N
Index of Refraction: 1.814
Molar Refractivity: 81.56 cm³
Molar Volume: 188.2 cm³
Surface Tension: 71.7 dyne/cm
Density: 1.478 g/cm³
Flash Point: 297 °C
Enthalpy of Vaporization: 89.62 kJ/mol
Boiling Point: 567.5 °C at 760 mmHg
Vapour Pressure of (+-)-trans-1-beta,2-alpha-Dihydroxy-3-alpha,4-alpha-epoxy-1,2,3,4-tetrahydrobenz(a)anthracene (CAS NO. 64838-75-1): 1.03E-13 mmHg at 25 °C

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

  (+-)-trans-1-beta,2-alpha-Dihydroxy-3-alpha,4-alpha-epoxy-1,2,3,4-tetrahydrobenz(a)anthracene with cas registry number of 64838-75-1 is also called for BA 1,2-Diol-3,4-epoxide l ; Benz(a)anthracene, 1,2,3,4-tetrahydro-1-beta,2-alpha-dihydroxy-3-alpha,4-alpha-epoxy-, (E)- .