pentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

• ChemBase ID: 156588
• Molecular Formular: C22H14
• Molecular Mass: 278.34656
• Monoisotopic Mass: 278.10955045
• SMILES: c1ccc2c(c1)ccc1c2ccc2c1cc1ccccc1c2
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3
• InChI: InChI=1S/C22H14/c1-2-7-17-14-22-18(13-16(17)6-1)10-12-20-19-8-4-3-5-15(19)9-11-21(20)22/h1-14H
• InChIKey: YYGRIGYJXSQDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[12.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• IUPAC Traditional name: benzo[B]chrysene
• Synonyms: Benzo[b]chrysene; 苯并[b]屈

Database IDs

• CAS Number: 214-17-5
• MDL Number: MFCD00040157
• Beilstein Number: 2051199
• PubChem SID: 24891955; 162250725
• PubChem CID: 9163

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.931153
• LogD (pH = 7.4): 5.931153
• Log P: 5.931153
• Molar Refractivity: 91.8588 cm^3
• Polarizability: 41.183258 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C22H14

DETAILS

Sigma Aldrich - BCR046

Legal Information
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