2-amino-6-chlorobenzoic acid

• ChemBase ID: 68663
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1c(cccc1Cl)N)O
• Canonical SMILES: OC(=O)c1c(N)cccc1Cl
• InChI: InChI=1S/C7H6ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: SZCPTRGBOVXVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-6-chlorobenzoic acid
• Synonyms: 2-Amino-6-chlorobenzoic acid; 6-Chloroanthranilic acid; 2-Carboxy-3-chloroaniline; 2-Amino-6-chlorobenzoic acid; 6-氯邻氨基苯甲酸; 2-氨基-6-氯苯甲酸

Database IDs

• CAS Number: 2148-56-3
• EC Number: 218-416-8
• MDL Number: MFCD00051530
• Beilstein Number: 2804041
• PubChem SID: 24866443; 162034393
• PubChem CID: 75071

CALCULATED PROPERTIES

• Acid pKa: 4.0216894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30557555
• LogD (pH = 7.4): -1.2258328
• Log P: 2.0559475
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.761588 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C; 149-152°C; 158-160 °C(lit.)
• Hydrophobicity(logP): 1.448

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: 95%; 95+%; 98%
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 422622

Packaging
1, 10 g in glass bottle