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78302-39-3

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CAS No.: 78302-39-3
Name: 4-bromo-7,12-dimethylbenz(a)anthracene
Article Data: 2
Molecular Structure:
Molecular Structure of 78302-39-3 (4-bromo-7,12-dimethylbenz(a)anthracene)
Formula: C20H15 Br
Molecular Weight: 335.243
Synonyms: 4-Bromo-7,12-dimethylbenz[a]anthracene
Density: 1.393g/cm3
Melting Point: 150.5-151.5 °C(Solv: benzene (71-43-2); ethanol (64-17-5))
Boiling Point: 506.9°C at 760 mmHg
Flash Point: 256.8°C
Safety: Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of Br−.
PSA: 0.00000
LogP: 6.52550
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Chemistry

Product Name: 4-Bromo-7,12-dimethylbenz(a)anthracene (CAS NO.78302-39-3)


Molecular Formula: C20H15Br
Molecular Weight: 335.26g/mol
Mol File: 78302-39-3.mol
Boiling point: 506.9 °C at 760 mmHg
Flash Point: 256.8 °C
Density: 1.393 g/cm3
Surface Tension: 51.5 dyne/cm
Enthalpy of Vaporization: 74.75 kJ/mol
Vapour Pressure: 72E-10 mmHg at 25°C
XLogP3-AA: 6.5
H-Bond Donor: 0
H-Bond Acceptor: 0
Structure Descriptors of 4-Bromo-7,12-dimethylbenz(a)anthracene (CAS NO.78302-39-3):
  IUPAC Name: 4-Bromo-7,12-dimethylbenzo[b]phenanthrene
  Canonical SMILES: CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=CC=C3Br
  InChI: InChI=1S/C20H15Br/c1-12-14-6-3-4-7-15(14)13(2)20-16(12)10-11-17-18(20)8-5-9-19(17)21/h3-11H,1-2H3 
  InChIKey: XCWVLBWRKAMPRE-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

mma-sat 10 µg/plate

     CRNGDP    Carcinogenesis. 4 (1983),1221.

Safety Profile

Questionable carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of Br−.

Specification

 4-Bromo-7,12-dimethylbenz(a)anthracene , its CAS NO. is 78302-39-3, the synonyms are 4-Bromo-dmba ; Benz(a)anthracene, 4-bromo-7,12-dimethyl- .