2-amino-3-chlorobenzoic acid

• ChemBase ID: 68301
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1c(c(ccc1)Cl)N)O
• Canonical SMILES: OC(=O)c1cccc(c1N)Cl
• InChI: InChI=1S/C7H6ClNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: LWUAMROXVQLJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-3-chlorobenzoic acid
• Synonyms: 2-Amino-3-chlorobenzoic acid; 3-Chloroanthranilic acid; 2-Amino-3-chloro-benzoic Acid; 3-Chloro-2-aminobenzoic Acid; NSC 20671; 2-Amino-3-chlorobenzoic acid; 3-氯邻氨基苯甲酸; 2-氨基-3-氯苯甲酸

Database IDs

• CAS Number: 6388-47-2
• EC Number: 228-996-4
• MDL Number: MFCD00134229
• PubChem SID: 162034033; 24862302
• PubChem CID: 80807

CALCULATED PROPERTIES

• Acid pKa: 4.518473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0204021
• LogD (pH = 7.4): -0.7479504
• Log P: 2.0559475
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.746098 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanaol
• Apperance: Off-White Solid
• Melting Point: 189 - 191°C; 189-191 °C(lit.); 189-191°C; 193-195°C
• Hydrophobicity(logP): 2.048

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 362271

Packaging
1 g in glass bottle