2-(1,1-difluoropropyl)-1,3,4-trifluorobenzene

• ChemBase ID: 32138
• Molecular Formular: C9H7F5
• Molecular Mass: 210.143896
• Monoisotopic Mass: 210.04679132
• SMILES: FC(F)(c1c(F)c(ccc1F)F)CC
• Canonical SMILES: CCC(c1c(F)ccc(c1F)F)(F)F
• InChI: InChI=1S/C9H7F5/c1-2-9(13,14)7-5(10)3-4-6(11)8(7)12/h3-4H,2H2,1H3
• InChIKey: UILUWLWARMAWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-difluoropropyl)-1,3,4-trifluorobenzene
• IUPAC Traditional name: 2-(1,1-difluoropropyl)-1,3,4-trifluorobenzene
• Synonyms: 2-(1,1-Difluoropropyl)-1,3,4-trifluorobenzene

Database IDs

• MDL Number: MFCD11845840
• PubChem SID: 160995445
• PubChem CID: 45790654

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6753755
• LogD (pH = 7.4): 3.6753755
• Log P: 3.6753755
• Molar Refractivity: 41.2818 cm^3
• Polarizability: 14.83429 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%