3-(difluoromethoxy)-2,6-difluorobenzoic acid

• ChemBase ID: 240720
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: c1(c(c(OC(F)F)ccc1F)F)C(=O)O
• Canonical SMILES: FC(Oc1ccc(c(c1F)C(=O)O)F)F
• InChI: InChI=1S/C8H4F4O3/c9-3-1-2-4(15-8(11)12)6(10)5(3)7(13)14/h1-2,8H,(H,13,14)
• InChIKey: RCXSQVVWMWIXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-(difluoromethoxy)-2,6-difluorobenzoic acid
• Synonyms: 3-(difluoromethoxy)-2,6-difluorobenzoic acid

Database IDs

• MDL Number: MFCD14698424
• PubChem SID: 164296630
• PubChem CID: 46311569

CALCULATED PROPERTIES

• Acid pKa: 2.2561867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37746423
• LogD (pH = 7.4): -0.83372283
• Log P: 2.6853197
• Molar Refractivity: 40.2191 cm^3
• Polarizability: 14.770645 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%