4-amino-2-fluorobenzoic acid

• ChemBase ID: 42438
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(c(cc(cc1)N)F)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H6FNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: QHERSCUZBKDVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-fluorobenzoic acid
• IUPAC Traditional name: 2-fluoro-4-aminobenzoic acid
• Synonyms: 4-Amino-2-fluorobenzoic acid; 4-Carboxy-3-fluoroaniline; 4-amino-2-fluorobenzenecarboxylic acid; 2-Fluoro-4-aminobenzoic acid; 4-Amino-2-fluorobenzoic acid; 4-氨基-2-氟苯甲酸

Database IDs

• CAS Number: 446-31-1
• EC Number: None
• MDL Number: MFCD01569397
• PubChem SID: 24883766; 162047201
• PubChem CID: 302680

CALCULATED PROPERTIES

• Acid pKa: 4.0328655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55201834
• LogD (pH = 7.4): -2.2063682
• Log P: 0.9446047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.583936 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C; 209-211°C; 210 - 212°C; 210 °C (dec.); 216 - 219 °C; 216-219°C
• Hydrophobicity(logP): 0.788

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: >95%; 95%; 95+%; 97%; 98%
• Linear Formula: H2NC6H3(F)CO2H

DETAILS

Sigma Aldrich - 650625

Packaging
1 g in glass bottle
250 mg in glass bottle