4-chloro-2-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 179967
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: C(=O)(c1c(cc(cc1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C8H3Cl2F3O/c9-4-1-2-5(7(10)14)6(3-4)8(11,12)13/h1-3H
• InChIKey: SBWSLWFNEXVAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)benzoyl chloride
• Synonyms: 4-Chloro-2-trifluoromethylbenzoyl chloride

Database IDs

• CAS Number: 98187-13-4
• PubChem SID: 164235877
• PubChem CID: 4340369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6460516
• LogD (pH = 7.4): 3.6460516
• Log P: 3.6460516
• Molar Refractivity: 47.9512 cm^3
• Polarizability: 17.461401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true