3,4-difluoro-5-methoxybenzoic acid

• ChemBase ID: 812291
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(C(=O)O)cc(c(c(c1)F)F)OC
• Canonical SMILES: COc1cc(cc(c1F)F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3H,1H3,(H,11,12)
• InChIKey: ABWUPGYAHCQXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-5-methoxybenzoic acid
• IUPAC Traditional name: 3,4-difluoro-5-methoxybenzoic acid
• Synonyms: 4,5-DIFLUORO-3-METHOXYBENZOIC ACID

Database IDs

• CAS Number: 887584-98-7

CALCULATED PROPERTIES

• Acid pKa: 3.7050567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.035360105
• LogD (pH = 7.4): -1.5448678
• Log P: 1.7585614
• Molar Refractivity: 40.2102 cm^3
• Polarizability: 14.826347 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%