2-(difluoromethoxy)-3-methoxybenzoic acid

• ChemBase ID: 232292
• Molecular Formular: C9H8F2O4
• Molecular Mass: 218.1542264
• Monoisotopic Mass: 218.03906518
• SMILES: c1(c(OC(F)F)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC(F)F)C(=O)O
• InChI: InChI=1S/C9H8F2O4/c1-14-6-4-2-3-5(8(12)13)7(6)15-9(10)11/h2-4,9H,1H3,(H,12,13)
• InChIKey: FDSBERKHOFDDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 2-(difluoromethoxy)-3-methoxybenzoic acid
• Synonyms: 2-Difluoromethoxy-3-methoxy-benzoic acid

Database IDs

• MDL Number: MFCD04621703
• PubChem SID: 164288202
• PubChem CID: 2394052

CALCULATED PROPERTIES

• Acid pKa: 3.3591914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11570054
• LogD (pH = 7.4): -1.1706295
• Log P: 2.2422445
• Molar Refractivity: 46.2495 cm^3
• Polarizability: 17.455204 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.681

Product Information

• Purity: 95%