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64521-14-8

Basic Information
CAS No.: 64521-14-8
Name: (3R,4R)-7-methyl-3,4-dihydrotetraphene-3,4-diol
Article Data: 2
Molecular Structure:
Molecular Structure of 64521-14-8 ((3R,4R)-7-methyl-3,4-dihydrotetraphene-3,4-diol)
Formula: C19H16 O2
Molecular Weight: 276.335
Synonyms: Benz[a]anthracene-3,4-diol,3,4-dihydro-7-methyl-, trans-; trans-3,4-Dihydroxy-3,4-dihydro-7-methylbenz[a]anthracene;trans-7-Methylbenz[a]anthracene-3,4-dihydrodiol
Density: 1.328g/cm3
Boiling Point: 533.9°Cat760mmHg
Flash Point: 258.3°C
Safety: Questionable carcinogen with experimental neoplastigenic data by skin contact. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
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  • (3R,4R)-7-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol

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Chemistry

Product Name: 7-Mba 3,4-dihydrodiol (CAS NO.64521-14-8)


Molecular Formula: C18H16O2
Molecular Weight: 264.34g/mol
Mol File: 64521-14-8.mol
Boiling point: 533.9 °C at 760 mmHg
Flash Point: 258.3 °C
Density: 1.328 g/cm3
Surface Tension: 61.9 dyne/cm
Enthalpy of Vaporization: 85.26 kJ/mol
Vapour Pressure: 3.13E-12 mmHg at 25°C
XLogP3-AA: 3.4
H-Bond Donor: 2
H-Bond Acceptor: 2
Structure Descriptors of 7-Mba 3,4-dihydrodiol (CAS NO.64521-14-8):
  IUPAC Name: (3R,4R)-7-methyl-3,4-dihydrobenzo[a]anthracene-3,4-diol
  Canonical SMILES: CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=CC(C3O)O
  Isomeric SMILES: CC1=C2C=CC3=C(C2=CC4=CC=CC=C14)C=C[C@H]([C@@H]3O)O
  InChI: InChI=1S/C19H16O2/c1-11-13-5-3-2-4-12(13)10-17-14(11)6-7-16-15(17)8-9-18(20)19(16)21/h2-10,18-21H,1H3/t18-,19-/m1/s1 
  InChIKey: UJJYHXUOXFTWOO-RTBURBONSA-N

Toxicity Data With Reference

1.    

msc-ham:lng 1 mg/L

    IJCNAW    International Journal of Cancer. 19 (1977),828.
2.    

msc-ham:ovr 10 mg/L

    IJCNAW    International Journal of Cancer. 19 (1977),828.
3.    

mma-sat 10 µmol/L

    BBRCA9    Biochemical and Biophysical Research Communications. 75 (1977),427.
4.    

otr-mus:fbr 1 mg/L

    IJCNAW    International Journal of Cancer. 19 (1977),828.
5.    

sce-ham:ovr 4 mg/L

    MUREAV    Mutation Research. 129 (1984),365.

Consensus Reports

EPA Genetic Toxicology Program.

Safety Profile

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

Specification

 7-Mba 3,4-dihydrodiol , its CAS NO. is 64521-14-8, the synonyms are BRN 5875000 ; CCRIS 1116 ; trans-3,4-Dihydro-3,4-dihydroxy-7-methylbenz(a)anthracene ; trans-7-Methylbenz(a)anthracene-3,4-dihydrodiol ; Benz(a)anthracene, 3,4-dihydro-3,4-dihydroxy-7-methyl-, trans- ; trans-7-Methylbenz(a)anthracene-3,4-dihydrodiol .