3-fluoro-5-hydroxybenzoic acid

• ChemBase ID: 54668
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: C(=O)(c1cc(cc(c1)O)F)O
• Canonical SMILES: Oc1cc(F)cc(c1)C(=O)O
• InChI: InChI=1S/C7H5FO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
• InChIKey: PYZWGHVZOQTMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-hydroxybenzoic acid
• IUPAC Traditional name: 3-fluoro-5-hydroxybenzoic acid
• Synonyms: 3-Fluoro-5-hydroxybenzoic acid

Database IDs

• CAS Number: 860296-12-4
• MDL Number: MFCD11846515
• PubChem SID: 162059431
• PubChem CID: 11228924

CALCULATED PROPERTIES

• Acid pKa: 3.527056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49601075
• LogD (pH = 7.4): -1.9235634
• Log P: 1.4699653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.101162 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-215°C

Safety Information

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

Product Information

• Purity: 98%