2-chloro-5-fluorobenzoyl chloride

• ChemBase ID: 7610
• Molecular Formular: C7H3Cl2FO
• Molecular Mass: 193.0025232
• Monoisotopic Mass: 191.9544983
• SMILES: c1(ccc(c(c1)C(=O)Cl)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C7H3Cl2FO/c8-6-2-1-4(10)3-5(6)7(9)11/h1-3H
• InChIKey: SGZSJPBASHYOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluorobenzoyl chloride
• IUPAC Traditional name: 2-chloro-5-fluorobenzoyl chloride
• Synonyms: 2-(Chlorocarbonyl)-4-fluorochlorobenzene; 2-Chloro-5-fluorobenzoyl chloride 98%; 2-Chloro-5-fluorobenzoyl chloride

Database IDs

• CAS Number: 21900-51-6
• MDL Number: MFCD01631417
• PubChem SID: 160970917
• PubChem CID: 2757540

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: 15.822685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106°C; 106°C/18mm
• Refractive Index: 1.55

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false