3-(difluoromethoxy)-4-methoxybenzoic acid

• ChemBase ID: 258634
• Molecular Formular: C9H8F2O4
• Molecular Mass: 218.1542264
• Monoisotopic Mass: 218.03906518
• SMILES: c1(cc(C(=O)O)ccc1OC)OC(F)F
• Canonical SMILES: COc1ccc(cc1OC(F)F)C(=O)O
• InChI: InChI=1S/C9H8F2O4/c1-14-6-3-2-5(8(12)13)4-7(6)15-9(10)11/h2-4,9H,1H3,(H,12,13)
• InChIKey: DDERGTQRHJFPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(difluoromethoxy)-4-methoxybenzoic acid
• Synonyms: 3-(difluoromethoxy)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD11193517
• PubChem SID: 164314544
• PubChem CID: 19705410

CALCULATED PROPERTIES

• Acid pKa: 4.126617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85387856
• LogD (pH = 7.4): -0.83977437
• Log P: 2.2422445
• Molar Refractivity: 46.2495 cm^3
• Polarizability: 17.452654 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%