4-amino-2-chlorobenzoic acid

• ChemBase ID: 53666
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1c(cc(cc1)N)Cl)O
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: MBDUKNCPOPMRJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chlorobenzoic acid
• IUPAC Traditional name: 4-amino-2-chlorobenzoic acid
• Synonyms: 4-Amino-2-chlorobenzoic acid; 4-Amino-2-chlorobenzoic acid; 4-氨基-2-氯苯甲酸

Database IDs

• CAS Number: 2457-76-3
• EC Number: 219-540-5
• MDL Number: MFCD00007772
• Beilstein Number: 2803668
• PubChem SID: 24853028; 24846059; 162058429
• PubChem CID: 17154

CALCULATED PROPERTIES

• Acid pKa: 3.8117824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33289045
• LogD (pH = 7.4): -1.8730354
• Log P: 1.2612772
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.760112 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 °C (dec.)(lit.); ca 220°C dec.
• Hydrophobicity(logP): 1.218

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG1575000
• 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: ≥97.0% (T); 95%; 97%; 98%
• Grade: technical
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

MP Biomedicals - 05201499

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217719

Packaging
5 g in glass bottle