4-(difluoromethoxy)-3,5-dimethoxybenzoic acid

• ChemBase ID: 284423
• Molecular Formular: C10H10F2O5
• Molecular Mass: 248.1802064
• Monoisotopic Mass: 248.04962986
• SMILES: c1(c(cc(C(=O)O)cc1OC)OC)OC(F)F
• Canonical SMILES: COc1cc(cc(c1OC(F)F)OC)C(=O)O
• InChI: InChI=1S/C10H10F2O5/c1-15-6-3-5(9(13)14)4-7(16-2)8(6)17-10(11)12/h3-4,10H,1-2H3,(H,13,14)
• InChIKey: KOBKEANPKHAIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)-3,5-dimethoxybenzoic acid
• Synonyms: 4-(difluoromethoxy)-3,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD07364070
• PubChem SID: 180669954
• PubChem CID: 16636977

CALCULATED PROPERTIES

• Acid pKa: 3.8392837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42030936
• LogD (pH = 7.4): -1.1593271
• Log P: 2.0845733
• Molar Refractivity: 52.7127 cm^3
• Polarizability: 20.019089 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%