5-chloro-2-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 7092
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: c1(ccc(c(c1)C(=O)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O/c9-4-1-2-6(8(11,12)13)5(3-4)7(10)14/h1-3H
• InChIKey: HSKPEPFDFCWQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)benzoyl chloride
• Synonyms: 5-Chloro-2-(trifluoromethyl)benzoyl chloride

Database IDs

• MDL Number: MFCD01631354
• PubChem SID: 160970399
• PubChem CID: 2778107

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: 17.456852 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214-217°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false