3-chloro-2,4,5-trifluorobenzoyl chloride

• ChemBase ID: 94466
• Molecular Formular: C7HCl2F3O
• Molecular Mass: 228.9834496
• Monoisotopic Mass: 227.93565467
• SMILES: Clc1c(c(cc(c1F)C(=O)Cl)F)F
• Canonical SMILES: ClC(=O)c1cc(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C7HCl2F3O/c8-4-5(11)2(7(9)13)1-3(10)6(4)12/h1H
• InChIKey: IEDMMCZBIKXEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4,5-trifluorobenzoyl chloride
• IUPAC Traditional name: 3-chloro-2,4,5-trifluorobenzoyl chloride
• Synonyms: 3-Chloro-2,4,5-trifluorobenzoyl chloride 98%

Database IDs

• MDL Number: MFCD04039245
• PubChem SID: 162081120
• PubChem CID: 2782245

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1963089
• LogD (pH = 7.4): 3.1963089
• Log P: 3.1963089
• Molar Refractivity: 42.6267 cm^3
• Polarizability: 15.666208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive