picene

• ChemBase ID: 128978
• Molecular Formular: C22H14
• Molecular Mass: 278.34656
• Monoisotopic Mass: 278.10955045
• SMILES: c1c2c3ccc4ccccc4c3ccc2c2ccccc2c1
• Canonical SMILES: c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: picene
• IUPAC Traditional name: picene
• Synonyms: Picene; 3,4-Benzchrysene; β,β-Binaphthylene ethene; Picene; Picene; 苉

Database IDs

• CAS Number: 213-46-7
• MDL Number: MFCD00215857
• Beilstein Number: 1912414
• PubChem SID: 162223280
• PubChem CID: 9162
• CHEBI ID: 33090
• Chemspider ID: 8808
• KEGG ID: C19500
• Wikipedia Title: Picene

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: 41.184868 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 366-367 °C
• Boiling Point: 518-520 °C
• Density: ? g/cm^3

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material

DETAILS

Sigma Aldrich - BCR168

Legal Information
BCR is a registered trademark of European Commission