5-amino-2-chlorobenzoic acid

• ChemBase ID: 52965
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cc(ccc1Cl)N)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: GVCFFVPEOLCYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chlorobenzoic acid
• IUPAC Traditional name: 5-amino-2-chlorobenzoic acid
• Synonyms: 5-Amino-2-chlorobenzoic acid; 5-Amino-2-chlorobenzoic acid; 3-Carboxy-4-chloroaniline; 5-氨基-2-氯苯甲酸

Database IDs

• CAS Number: 89-54-3
• EC Number: 201-916-5
• MDL Number: MFCD00007845
• Beilstein Number: 2090422
• PubChem SID: 162057728; 24854924; 24877888
• PubChem CID: 37879

CALCULATED PROPERTIES

• Acid pKa: 3.857781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34885973
• LogD (pH = 7.4): -1.8796617
• Log P: 1.1049579
• Molar Refractivity: 42.8194 cm^3
• Polarizability: 15.749864 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white powder
• Melting Point: 184-188 °C(lit.); 184-188°C; ca 185°C dec.
• Density: 1.5

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; 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: 85%; 95%; 97%; 98%; 98+%
• Grade: technical grade
• Linear Formula: H2NC6H3(Cl)CO2H

DETAILS

MP Biomedicals - 05201500

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 532495

Packaging
25 g in glass bottle

Sigma Aldrich - 248258

Packaging
100, 500 g in poly bottle
5 g in glass bottle