1-(difluoromethyl)pyrene

• ChemBase ID: 66082
• Molecular Formular: C17H10F2
• Molecular Mass: 252.2581064
• Monoisotopic Mass: 252.07505676
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)C(F)F
• Canonical SMILES: FC(c1ccc2c3c1ccc1c3c(cc2)ccc1)F
• InChI: InChI=1S/C17H10F2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
• InChIKey: IYMSRSKFOPLGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)pyrene
• IUPAC Traditional name: 1-(difluoromethyl)pyrene
• Synonyms: 1-(Difluoromethyl)pyrene

Database IDs

• MDL Number: MFCD11226571
• PubChem SID: 162031821
• PubChem CID: 45790525

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6730156
• LogD (pH = 7.4): 4.6730156
• Log P: 4.6730156
• Molar Refractivity: 71.8066 cm^3
• Polarizability: 30.713453 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%