1,4,6,9-tetrachloropyrene

• ChemBase ID: 111725
• Molecular Formular: C16H6Cl4
• Molecular Mass: 340.03084
• Monoisotopic Mass: 337.92236091
• SMILES: Clc1ccc2c(Cl)cc3c4c(ccc3Cl)c(Cl)cc1c24
• Canonical SMILES: Clc1ccc2c3c1cc(Cl)c1c3c(cc2Cl)c(cc1)Cl
• InChI: InChI=1S/C16H6Cl4/c17-11-3-1-7-13(19)5-10-12(18)4-2-8-14(20)6-9(11)15(7)16(8)10/h1-6H
• InChIKey: RICHXUPGHCMGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,6,9-tetrachloropyrene
• IUPAC Traditional name: 1,4,6,9-tetrachloropyrene
• Synonyms: 3,5,8,10-TETRACHLOROPYRENE

Database IDs

• PubChem SID: 162106524
• PubChem CID: 21114727

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.700106
• LogD (pH = 7.4): 6.700106
• Log P: 6.700106
• Molar Refractivity: 85.941795 cm^3
• Polarizability: 36.90785 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220576

MP Biomedicals Rare Chemical collection