2-amino-5-chlorobenzoic acid

• ChemBase ID: 67640
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1c(ccc(c1)Cl)N)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H6ClNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: IFXKXCLVKQVVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-5-chlorobenzoic acid
• Synonyms: 2-Amino-5-chlorobenzoic acid; 5-Chloroanthranilic acid; 2-Amino-5-chlorobenzoic acid; 2-Amino-5-chlorobenzoic Acid; 2-Carboxy-4-chloroaniline; 5-Chloro-2-aminobenzoic Acid; NSC 404157; 5-Chloroanthranilic Acid; 5-氯邻氨基苯甲酸; 2-氨基-5-氯苯甲酸

Database IDs

• CAS Number: 635-21-2
• EC Number: 211-230-8
• MDL Number: MFCD00007838
• Beilstein Number: 639027
• PubChem SID: 24890877; 24863538; 24846060; 162033375
• PubChem CID: 12476

CALCULATED PROPERTIES

• Acid pKa: 4.568522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0368923
• LogD (pH = 7.4): -0.73044896
• Log P: 2.0559475
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.732084 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Grey Solid
• Melting Point: 204-206 °C (dec.)(lit.); 210 - 212°C; 210-212(dec.)°C; 212-214°C (dec.); ca 208°C dec.
• Hydrophobicity(logP): 2.048

Safety Information

• Storage Condition: Refrigerator
• 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; 是
• 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: ≥90% (T); 90%; 95%; 95+%; 97%; 98%
• Grade: technical; technical grade
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

MP Biomedicals - 05207520

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 378046

Packaging
25 g in poly bottle

Sigma Aldrich - A45475

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - C364400

5-Chloroanthranilic Acid is a chlorinated derivative of anthranilic acid. 5-Chloroanthranilic Acid is a metabolite of the pesticide Chlordimeform. 5-Chloroanthranilic Acid is used in the preparation of disease-modifying antirheumatic drugs (DMARDs).

REFERENCES

• Kohno, Y. et al.: Bioorg. Med. Chem., 7, 1515 (1997)
• Du, X. et al.: Xuax. Xueb., 39, 367 (1997)