4-(difluoromethoxy)benzoyl chloride

• ChemBase ID: 93357
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: O(c1ccc(cc1)C(=O)Cl)C(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)Cl)F
• InChI: InChI=1S/C8H5ClF2O2/c9-7(12)5-1-3-6(4-2-5)13-8(10)11/h1-4,8H
• InChIKey: BRXHGTQXWFFHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 4-(difluoromethoxy)benzoyl chloride
• Synonyms: 4-(Difluoromethoxy)benzoyl chloride 97%; 4-(Difluoromethoxy)benzoyl chloride

Database IDs

• CAS Number: 57320-63-5
• MDL Number: MFCD00833410
• PubChem SID: 162080042
• PubChem CID: 2736991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9332454
• LogD (pH = 7.4): 2.9332454
• Log P: 2.9332454
• Molar Refractivity: 43.6448 cm^3
• Polarizability: 16.307316 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C/15mm

Safety Information

• Storage Warning: Corrosive