2,3-difluoro-4-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 93162
• Molecular Formular: C8H2ClF5O
• Molecular Mass: 244.545896
• Monoisotopic Mass: 243.97143346
• SMILES: ClC(=O)c1c(c(c(cc1)C(F)(F)F)F)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H2ClF5O/c9-7(15)3-1-2-4(8(12,13)14)6(11)5(3)10/h1-2H
• InChIKey: BBBHTXRLOYTGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2,3-difluoro-4-(trifluoromethyl)benzoyl chloride
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)benzoyl chloride

Database IDs

• MDL Number: MFCD01631481
• PubChem SID: 162079847
• PubChem CID: 2774245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3274107
• LogD (pH = 7.4): 3.3274107
• Log P: 3.3274107
• Molar Refractivity: 43.5792 cm^3
• Polarizability: 15.36888 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive