3,5-difluoro-4-(hydroxymethyl)benzoic acid

• ChemBase ID: 799514
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: c1(C(=O)O)cc(c(c(c1)F)CO)F
• Canonical SMILES: OCc1c(F)cc(cc1F)C(=O)O
• InChI: InChI=1S/C8H6F2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)
• InChIKey: KJXISPQWLQRHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(hydroxymethyl)benzoic acid
• IUPAC Traditional name: 3,5-difluoro-4-(hydroxymethyl)benzoic acid
• Synonyms: 3,5-difluoro-4-(hydroxymethyl)benzoic acid

Database IDs

• CAS Number: 1211596-29-0

CALCULATED PROPERTIES

• Acid pKa: 3.4270084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9128424
• LogD (pH = 7.4): -2.2470462
• Log P: 1.1488829
• Molar Refractivity: 40.5629 cm^3
• Polarizability: 14.773685 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%