2-fluoro-5-hydroxybenzoic acid

• ChemBase ID: 12187
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1(ccc(c(c1)C(=O)O)F)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H5FO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: CZNFABVUVHWEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-fluoro-5-hydroxybenzoic acid
• Synonyms: 2-Fluoro-5-hydroxybenzoic acid; 3-Carboxy-4-fluorophenol; 2-Fluoro-5-hydroxybenzoic acid; 2-氟-5-羟基苯甲酸

Database IDs

• CAS Number: 51446-30-1
• EC Number: None
• MDL Number: MFCD01862084
• PubChem SID: 160975494
• PubChem CID: 2774480

CALCULATED PROPERTIES

• Acid pKa: 3.0548105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94247323
• LogD (pH = 7.4): -2.0031276
• Log P: 1.4699653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.102256 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206°C; 204-206°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: 98%