1-[difluoro(phenyl)methyl]-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 66125
• Molecular Formular: C13H5F7
• Molecular Mass: 294.1676224
• Monoisotopic Mass: 294.0279477
• SMILES: C(F)(c1ccccc1)(c1c(c(c(c(c1F)F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1C(c1ccccc1)(F)F)F)F
• InChI: InChI=1S/C13H5F7/c14-8-7(9(15)11(17)12(18)10(8)16)13(19,20)6-4-2-1-3-5-6/h1-5H
• InChIKey: PVQSUTUIPHIQML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[difluoro(phenyl)methyl]-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-[difluoro(phenyl)methyl]-2,3,4,5,6-pentafluorobenzene
• Synonyms: 1-(Pentafluorophenyl)-1-phenyl-difluoromethane

Database IDs

• MDL Number: MFCD12546935
• PubChem SID: 162031864
• PubChem CID: 45790695

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0346236
• LogD (pH = 7.4): 5.0346236
• Log P: 5.0346236
• Molar Refractivity: 56.9442 cm^3
• Polarizability: 20.31019 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%