4-amino-3-fluorobenzoic acid

• ChemBase ID: 19125
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(=O)(c1cc(c(cc1)N)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)N
• InChI: InChI=1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: JSKXHTHMCCDEGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-fluorobenzoic acid
• IUPAC Traditional name: 4-amino-3-fluorobenzoic acid
• Synonyms: 4-amino-3-fluorobenzenecarboxylic acid; 4-Amino-3-fluorobenzoic acid; 4-Amino-3-fluoro-benzoic Acid; NSC 25758; 4-Amino-3-fluorobenzoic acid; 4-氨基-3-氟苯酸

Database IDs

• CAS Number: 455-87-8
• EC Number: 207-250-1
• MDL Number: MFCD01660374
• PubChem SID: 160982432
• PubChem CID: 9971

CALCULATED PROPERTIES

• Acid pKa: 4.431231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15913482
• LogD (pH = 7.4): -1.9198343
• Log P: 0.9446047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.583829 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Water
• Apperance: Fine Needles
• Melting Point: 214-216°C; 214-216°C; 215 - 218 °C; 215-216°C; 215-217°C
• Hydrophobicity(logP): 1.168

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%; 95%; 97%; 98%