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Substance Name: 6-Bromobenzo(a)pyrene
RN: 21248-00-0
UNII: 7I5Z76T77D
InChIKey: MJSYSGSEEADMTK-UHFFFAOYSA-N

Classification Code

  • Tumor Data

Molecular Formula

  • C20-H11-Br

Molecular Weight

  • 331.211
 
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Names and Synonyms

Name of Substance

  • 6-Bromobenzo(a)pyrene

Synonyms

  • 6-Bromobenzo(a)pyrene
  • Benzo(a)pyrene, 6-bromo-
  • BRN 2464085
  • HSDB 1983
  • UNII-7I5Z76T77D

Systematic Name

  • Benzo(a)pyrene, 6-bromo-

Registry Numbers

CAS Registry Number

  • 21248-00-0

FDA UNII

  • 7I5Z76T77D

System Generated Number

  • 0021248000

Structure Descriptors

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

Smiles

c12c3c4ccc1c1c(cccc1)c(c2ccc3ccc4)Br

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 7.000 (none)   EST
Water Solubility 6.57E-04 mg/L 25 EST
Vapor Pressure 2.18E-09 mm Hg 25 EST
Henry's Law Constant 8.48E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.15E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.