methyl 2-fluoro-3-hydroxybenzoate

• ChemBase ID: 797734
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1(C(=O)OC)c(c(ccc1)O)F
• Canonical SMILES: COC(=O)c1cccc(c1F)O
• InChI: InChI=1S/C8H7FO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4,10H,1H3
• InChIKey: WQDFVKPILMCLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-3-hydroxybenzoate
• IUPAC Traditional name: methyl 2-fluoro-3-hydroxybenzoate
• Synonyms: 2-Fluoro-3-hydroxy-benzoic acid methyl ester

Database IDs

• CAS Number: 1214324-64-7

CALCULATED PROPERTIES

• Acid pKa: 8.212408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8150251
• LogD (pH = 7.4): 1.7542048
• Log P: 1.8158594
• Molar Refractivity: 40.2806 cm^3
• Polarizability: 15.13914 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%