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Substance Name: Picene
RN: 213-46-7
UNII: F70R8ZBR7T
InChIKey: GBROPGWFBFCKAG-UHFFFAOYSA-N

Classification Code

  • Tumor Data

Molecular Formula

  • C22-H14

Molecular Weight

  • 278.353
 
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Names and Synonyms

Name of Substance

  • Picene

Synonyms

  • 1,2,7,8-Dibenzphenanthrene
  • 1,2:7,8-Dibenzophenanthrene
  • 3,4-Benzchrysene
  • 4-05-00-02724 (Beilstein Handbook Reference)
  • Benzo(a)chrysene
  • beta,beta-Binaphthyleneethene
  • BRN 1912414
  • CCRIS 3964
  • Dibenzo(a,i)phenanthrene
  • EINECS 205-918-7
  • NSC 406006
  • Picene
  • Pycene
  • UNII-F70R8ZBR7T

Systematic Names

  • Benzo(a)chrysene
  • Picene

Registry Numbers

CAS Registry Number

  • 213-46-7

FDA UNII

  • F70R8ZBR7T

System Generated Number

  • 0000213467

Structure Descriptors

InChI

1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H

InChIKey

GBROPGWFBFCKAG-UHFFFAOYSA-N

Smiles

c12c3c(c4c(cccc4)cc3)ccc1c1c(cccc1)cc2

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 368 deg C   EXP
Boiling Point 519 deg C   EXP
log P (octanol-water) 7.11 (none)   EXP
Water Solubility 0.00431 mg/L 20 EXP
Vapor Pressure 3.73E-09 mm Hg 25 EST
Henry's Law Constant 4.89E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.00E-11 cm3/molecule-sec 25 EST

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