2-chloro-3-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 100619
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: O=C(c1c(c(ccc1)C(F)(F)F)Cl)Cl
• Canonical SMILES: ClC(=O)c1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3Cl2F3O/c9-6-4(7(10)14)2-1-3-5(6)8(11,12)13/h1-3H
• InChIKey: PKEMXTIVOBWBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)benzoyl chloride
• Synonyms: 2-Chloro-3-(chlorocarbonyl)benzotrifluoride; 2-Chloro-3-(trifluoromethyl)benzoyl chloride 98%

Database IDs

• CAS Number: 850156-39-7
• MDL Number: MFCD04115830
• PubChem SID: 162087880
• PubChem CID: 3827633

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: 17.482626 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C
• Boiling Point: 224°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon