2-fluoro-3-hydroxybenzoic acid

• ChemBase ID: 12186
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1cc(c(c(c1)C(=O)O)F)O
• Canonical SMILES: OC(=O)c1cccc(c1F)O
• InChI: InChI=1S/C7H5FO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,(H,10,11)
• InChIKey: VKSRITXZTWTEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-hydroxybenzoic acid
• IUPAC Traditional name: 2-fluoro-3-hydroxybenzoic acid
• Synonyms: 3-Carboxy-2-fluorophenol; 2-Fluoro-3-hydroxybenzoic acid

Database IDs

• CAS Number: 91658-92-3
• MDL Number: MFCD01862066
• PubChem SID: 160975493
• PubChem CID: 593637

CALCULATED PROPERTIES

• Acid pKa: 3.0819826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9177213
• LogD (pH = 7.4): -2.0241332
• Log P: 1.4699653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.102699 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%