2-amino-4-chlorobenzoic acid

• ChemBase ID: 68994
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1c(cc(cc1)Cl)N)O
• Canonical SMILES: Clc1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
• InChIKey: JYYLQSCZISREGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-4-chlorobenzoic acid
• Synonyms: 2-Carboxy-5-chloroaniline; 4-Chloroanthranilic acid; 2-Amino-4-chlorobenzoic acid; 2-Amino-4-chlorobenzoic acid; ANTHRANILIC ACID, 4-CHLORO-ANTHRANILIC ACID; 2-AMINO-4-CHLOROBENZOIC ACID TECHNICAL GRADE; 4-氯邻氨基苯甲酸; 2-氨基-4-氯苯甲酸

Database IDs

• CAS Number: 89-77-0
• EC Number: 201-938-5
• MDL Number: MFCD00007778
• Beilstein Number: 743349
• PubChem SID: 162034724; 24890876; 24846058
• PubChem CID: 66646

CALCULATED PROPERTIES

• Acid pKa: 4.7387824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2034883
• LogD (pH = 7.4): -0.5709033
• Log P: 2.0559475
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.74759 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233 °C(lit.); 231-233(dec.)°C; ca 232°C dec.

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DG1570000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 97%; 98%
• Grade: purum; TECHNICAL
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

MP Biomedicals - 05207519

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A45467

Packaging
25, 100 g in poly bottle