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

• ChemBase ID: 276851
• Molecular Formular: C8H4F4O3
• Molecular Mass: 224.1091728
• Monoisotopic Mass: 224.00965687
• SMILES: c1(c(cc(cc1F)OC(F)F)F)C(=O)O
• Canonical SMILES: FC(Oc1cc(F)c(c(c1)F)C(=O)O)F
• InChI: InChI=1S/C8H4F4O3/c9-4-1-3(15-8(11)12)2-5(10)6(4)7(13)14/h1-2,8H,(H,13,14)
• InChIKey: UYFODXZGBHYHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-2,6-difluorobenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-2,6-difluorobenzoic acid
• Synonyms: 4-(difluoromethoxy)-2,6-difluorobenzoic acid

Database IDs

• MDL Number: MFCD14698425
• PubChem SID: 164332761
• PubChem CID: 46311570

CALCULATED PROPERTIES

• Acid pKa: 2.7586784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0087438105
• LogD (pH = 7.4): -0.81182367
• Log P: 2.6853197
• Molar Refractivity: 40.2191 cm^3
• Polarizability: 14.770122 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%