4-chloro-3-fluorobenzoyl chloride

• ChemBase ID: 12365
• Molecular Formular: C7H3Cl2FO
• Molecular Mass: 193.0025232
• Monoisotopic Mass: 191.9544983
• SMILES: c1c(c(cc(c1)C(=O)Cl)F)Cl
• Canonical SMILES: ClC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H3Cl2FO/c8-5-2-1-4(7(9)11)3-6(5)10/h1-3H
• InChIKey: HJMGUKOEVZJUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-fluorobenzoyl chloride
• IUPAC Traditional name: 4-chloro-3-fluorobenzoyl chloride
• Synonyms: 4-Chloro-3-fluorobenzoyl chloride; 4-Chloro-3-fluorobenzoyl chloride 97%

Database IDs

• CAS Number: 177787-25-6
• MDL Number: MFCD02091532
• PubChem SID: 160975672
• PubChem CID: 3866299

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.910905
• LogD (pH = 7.4): 2.910905
• Log P: 2.910905
• Molar Refractivity: 42.1939 cm^3
• Polarizability: 15.836469 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Store under Argon
• TSCA Listed: false