2-amino-4-fluorobenzoic acid

• ChemBase ID: 6869
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: O=C(O)c1c(N)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
• InChIKey: LGPVTNAJFDUWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-4-fluorobenzoic acid
• Synonyms: 2-Amino-4-fluoro-benzoic Acid; 4-Fluoroanthranilic Acid; 2-Amino-4-fluorobenzoic acid; 2-Amino-4-fluorobenzoic acid; 4-Fluoroanthranilic acid; 2-Amino-4-fluorobenzoic acid 97%; 4-氟-2-氨基苯甲酸; 2-氨基-4-氟苯甲酸

Database IDs

• CAS Number: 446-32-2
• EC Number: 207-163-9
• MDL Number: MFCD00075553
• Beilstein Number: 2803665
• PubChem SID: 24863061; 24846133; 160970176
• PubChem CID: 2724967

CALCULATED PROPERTIES

• Acid pKa: 4.8543277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85277665
• LogD (pH = 7.4): -0.916834
• Log P: 1.5946047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.583983 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C; 192-196 °C(lit.); 192-196°C; 194 - 196°C
• Hydrophobicity(logP): 1.478

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(F)CO2H

DETAILS

Sigma Aldrich - 370169

Packaging
1 g in glass bottle