3-chloro-2-fluorobenzoyl fluoride

• ChemBase ID: 97288
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: Clc1c(c(ccc1)C(=O)F)F
• Canonical SMILES: FC(=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C7H3ClF2O/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H
• InChIKey: OXAUIKNREWJQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluorobenzoyl fluoride
• IUPAC Traditional name: 3-chloro-2-fluorobenzoyl fluoride
• Synonyms: 3-Chloro-2-fluorobenzoyl fluoride 98%

Database IDs

• CAS Number: 85345-74-0
• MDL Number: MFCD04972721
• PubChem SID: 162083899
• PubChem CID: 19850494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6233158
• LogD (pH = 7.4): 2.6233158
• Log P: 2.6233158
• Molar Refractivity: 37.5589 cm^3
• Polarizability: 13.75323 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive