3-(chlorodifluoromethoxy)benzoyl fluoride

• ChemBase ID: 97181
• Molecular Formular: C8H4ClF3O2
• Molecular Mass: 224.5643696
• Monoisotopic Mass: 223.98519171
• SMILES: O(c1cccc(c1)C(=O)F)C(F)(F)Cl
• Canonical SMILES: FC(=O)c1cccc(c1)OC(Cl)(F)F
• InChI: InChI=1S/C8H4ClF3O2/c9-8(11,12)14-6-3-1-2-5(4-6)7(10)13/h1-4H
• InChIKey: VSRASVHPMHKNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorodifluoromethoxy)benzoyl fluoride
• IUPAC Traditional name: 3-(chlorodifluoromethoxy)benzoyl fluoride
• Synonyms: 3-(Chlorodifluoromethoxy)benzoyl fluoride 98%

Database IDs

• CAS Number: 39161-74-5
• MDL Number: MFCD00129770
• PubChem SID: 162083793
• PubChem CID: 23312577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.59527
• LogD (pH = 7.4): 3.59527
• Log P: 3.59527
• Molar Refractivity: 35.608 cm^3
• Polarizability: 16.244118 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive