3-chloro-4-fluorobenzoyl fluoride

• ChemBase ID: 97289
• Molecular Formular: C7H3ClF2O
• Molecular Mass: 176.5479264
• Monoisotopic Mass: 175.98404884
• SMILES: Clc1cc(ccc1F)C(=O)F
• Canonical SMILES: FC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C7H3ClF2O/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H
• InChIKey: DPTKNPFAROLZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluorobenzoyl fluoride
• IUPAC Traditional name: 3-chloro-4-fluorobenzoyl fluoride
• Synonyms: 3-Chloro-4-fluorobenzoyl fluoride 98%

Database IDs

• CAS Number: 80277-51-6
• MDL Number: MFCD01861136
• PubChem SID: 162083900
• PubChem CID: 19850498

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: 13.751463 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive