1-(difluoromethyl)-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 66130
• Molecular Formular: C7HF7
• Molecular Mass: 218.0716624
• Monoisotopic Mass: 217.99664757
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C(F)F
• Canonical SMILES: Fc1c(F)c(C(F)F)c(c(c1F)F)F
• InChI: InChI=1S/C7HF7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h7H
• InChIKey: AJNDNWYVKZRHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethyl)-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-(difluoromethyl)-2,3,4,5,6-pentafluorobenzene
• Synonyms: 1-(Difluoromethyl)-2,3,4,5,6-pentafluorobenzene

Database IDs

• CAS Number: 22006-44-6
• MDL Number: MFCD00032556
• PubChem SID: 162031869
• PubChem CID: 11114880

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0758436
• LogD (pH = 7.4): 3.0758436
• Log P: 3.0758436
• Molar Refractivity: 32.224 cm^3
• Polarizability: 11.438927 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: 97%