5-amino-2-fluorobenzoic acid

• ChemBase ID: 6894
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(ccc(c(c1)C(=O)O)F)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H6FNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: WYGAIOJWQDRBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluorobenzoic acid
• IUPAC Traditional name: 5-amino-2-fluorobenzoic acid
• Synonyms: 5-Amino-2-fluorobenzoic acid; 5-Amino-2-fluorobenzoic acid; 5-Amino-2-fluorobenzoic acid 97%; 5-氨基-2-氟苯甲酸

Database IDs

• CAS Number: 56741-33-4
• EC Number: None
• MDL Number: MFCD00077449
• PubChem SID: 160970201
• PubChem CID: 2735910

CALCULATED PROPERTIES

• Acid pKa: 2.4110599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5763062
• LogD (pH = 7.4): -2.2044356
• Log P: 0.33981657
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.584581 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187°C; 190-191°C; 190-192°C
• Hydrophobicity(logP): 0.888

Safety Information

• Storage Warning: 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%; 97%; 98%; 99%