4-(chlorodifluoromethoxy)benzoic acid

• ChemBase ID: 281733
• Molecular Formular: C8H5ClF2O3
• Molecular Mass: 222.5733064
• Monoisotopic Mass: 221.98952814
• SMILES: C(Oc1ccc(C(=O)O)cc1)(F)(F)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)OC(Cl)(F)F
• InChI: InChI=1S/C8H5ClF2O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
• InChIKey: MKEUDNOXARFUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorodifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-(chlorodifluoromethoxy)benzoic acid
• Synonyms: 4-(chlorodifluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD00718834
• PubChem SID: 180667264
• PubChem CID: 2063575

CALCULATED PROPERTIES

• Acid pKa: 4.257172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0847952
• LogD (pH = 7.4): 0.3557759
• Log P: 3.3495295
• Molar Refractivity: 36.3845 cm^3
• Polarizability: 16.876297 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%