3-fluoro-2-hydroxybenzoic acid

• ChemBase ID: 7183
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1cc(c(c(c1)C(=O)O)O)F
• Canonical SMILES: OC(=O)c1cccc(c1O)F
• InChI: InChI=1S/C7H5FO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: GFHCXVJXSLGRJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-fluoro-2-hydroxybenzoic acid
• Synonyms: 3-Fluoro-2-hydroxybenzoic acid; 3-Fluorosalicylic acid; 3-Fluoro-2-hydroxybenzoic acid; 3-Fluorosalicylic acid; 2-Carboxy-6-fluorophenol; 3-氟水杨酸

Database IDs

• CAS Number: 341-27-5
• EC Number: None
• MDL Number: MFCD00153167
• PubChem SID: 160970490
• PubChem CID: 268724

CALCULATED PROPERTIES

• Acid pKa: 2.469135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7916443
• LogD (pH = 7.4): -1.3933189
• Log P: 2.1199653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.103431 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 147-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%