1-(difluoromethyl)-2,4,5-trifluorobenzene

• ChemBase ID: 32933
• Molecular Formular: C7H3F5
• Molecular Mass: 182.090736
• Monoisotopic Mass: 182.0154912
• SMILES: c1(c(cc(c(c1)F)F)F)C(F)F
• Canonical SMILES: FC(c1cc(F)c(cc1F)F)F
• InChI: InChI=1S/C7H3F5/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2,7H
• InChIKey: QCDSGWYQEVHVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08276247
• PubChem SID: 160996240
• PubChem CID: 44631051

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7904396
• LogD (pH = 7.4): 2.7904396
• Log P: 2.7904396
• Molar Refractivity: 31.7912 cm^3
• Polarizability: 11.353679 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%