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Basic Information
CAS No.: 21248-00-0
Name: 6-bromobenzo(a)pyrene
Article Data: 8
Molecular Structure:
Molecular Structure of 21248-00-0 (6-bromobenzo(a)pyrene)
Formula: C20H11Br
Molecular Weight: 331.22
Synonyms: 6-Bromobenzopyren;5-Brom-benzopyren;6-bromobenz[a]pyrene;6-Bromobenzo[a]pyrene;6-bromobenzopyrene;Benzo(a)pyrene,6-bromo;6-monobromobenzo[a]pyrene;
Density: 1.56g/cm3
Melting Point: 223.5°C
Boiling Point: 512°C at 760 mmHg
Flash Point: 261.6°C
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits toxic fumes of HBr. See also BROMIDES.
PSA: 0.00000
LogP: 6.49970
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Chemistry

Empirical Formula of 6-Bromobenzo(a)pyrene (CAS NO.21248-00-0): C20H11Br
Molecular Weight: 331.2053 g/mol
Index of Refraction: 1.89
Density: 1.56 g/cm3
Flash Point: 261.6 °C
Enthalpy of Vaporization: 75.35 kJ/mol
Boiling Point: 512 °C at 760 mmHg
Vapour Pressure: 4.32E-10 mmHg at 25 °C
Structure of 6-Bromobenzo(a)pyrene (CAS NO.21248-00-0):
                            
IUPAC Name: 6-Bromobenzo[a]pyrene
Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=C2Br)C=CC5=CC=CC(=C54)C=C3
InChI: InChI=1S/C20H11Br/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKey: MJSYSGSEEADMTK-UHFFFAOYSA-N

Safety Profile

Questionable carcinogen with experimental tumorigenic data. When heated to decomposition 6-Bromobenzo(a)pyrene (CAS NO.21248-00-0) emits toxic fumes of HBr. See also BROMIDES.

Specification

 6-Bromobenzo(a)pyrene , its cas register number is 21248-00-0. It also can be called Benzo(a)pyrene, 6-bromo- .