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Substance Name: Benzo(a)pyrene, 5-methyl-
RN: 31647-36-6
InChIKey: JQANOYBJRYYFQI-UHFFFAOYSA-N

Classification Codes

  • Mutation Data
  • Tumor Data

Molecular Formula

  • C21-H14

Molecular Weight

  • 266.342
 
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Names and Synonyms

Synonyms

  • 3-05-00-02528 (Beilstein Handbook Reference)
  • 5-Methyl-BP
  • 5-Methylbenzo(a)pyrene
  • BRN 2109223
  • CCRIS 2439

Systematic Names

  • 5-Methylbenzo(a)pyrene
  • Benzo(a)pyrene, 5-methyl-

Registry Numbers

CAS Registry Number

  • 31647-36-6

System Generated Number

  • 0031647366

Structure Descriptors

InChI

1S/C21H14/c1-13-11-16-7-4-6-14-9-10-18-17-8-3-2-5-15(17)12-19(13)21(18)20(14)16/h2-12H,1H3

InChIKey

JQANOYBJRYYFQI-UHFFFAOYSA-N

Smiles

c12c3c4cc(c2cc2c(c1ccc3ccc4)cccc2)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 216 deg C   EXP
log P (octanol-water) 6.660 (none)   EST
Water Solubility 8.00E-04 mg/L 27 EXP
Atmospheric OH Rate Constant 1.31E-10 cm3/molecule-sec 25 EST

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