2-amino-6-fluorobenzoic acid

• ChemBase ID: 6870
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1c(N)cccc1F
• Canonical SMILES: OC(=O)c1c(N)cccc1F
• InChI: InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: RWSFZKWMVWPDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-6-fluorobenzoic acid
• Synonyms: 2-Amino-6-fluorobenzoic acid; 2-Amino-6-fluorobenzoic acid; 6-Fluoroanthranilic acid; 2-Carboxy-3-fluoroaniline; 2-Amino-6-fluorobenzoic acid 97%; 6-氟邻氨基苯甲酸; 2-氨基-6-氟苯甲酸

Database IDs

• CAS Number: 434-76-4
• EC Number: 000-000-0
• MDL Number: MFCD00067781
• Beilstein Number: 3540926
• PubChem SID: 160970177; 24868042; 24846132
• PubChem CID: 521142

CALCULATED PROPERTIES

• Acid pKa: 4.1218762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.075797826
• LogD (pH = 7.4): -1.56743
• Log P: 1.5946047
• Molar Refractivity: 38.231 cm^3
• Polarizability: 13.585787 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C; 165-167°C; 165-172°C; 167-169 °C(lit.); 168 - 169°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.118

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• 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: ≥98.0% (T); 95%; 97%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(F)CO2H

DETAILS

Sigma Aldrich - 443026

Application
Used in the synthesis of a novel benzamide with potent neuroleptic activity.1
Packaging
5 g in glass bottle