2-amino-5-chlorobenzene-1-sulfonic acid

• ChemBase ID: 76131
• Molecular Formular: C6H6ClNO3S
• Molecular Mass: 207.63474
• Monoisotopic Mass: 206.97569174
• SMILES: Nc1c(cc(cc1)Cl)S(=O)(=O)O
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)O)N
• InChI: InChI=1S/C6H6ClNO3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: ZCGVPUAAMCMLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chlorobenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-5-chlorobenzenesulfonic acid
• Synonyms: 5-Chloroorthanilic acid; 4-Chloroaniline-2-sulfonic acid; 2-Amino-5-chlorobenzenesulfonic acid; 4-Chloro-2-sulphoaniline; 2-Amino-5-chlorobenzenesulphonic acid; 2-Amino-5-chlorobenzenesulfonic acid; 2-氨基-5-氯苯磺酸

Database IDs

• CAS Number: 133-74-4; 3479-10-5
• EC Number: 205-119-3
• MDL Number: MFCD00035776
• PubChem SID: 162041046
• PubChem CID: 8628

CALCULATED PROPERTIES

• Acid pKa: -4.2370934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4397271
• LogD (pH = 7.4): -1.4470335
• Log P: 0.69680977
• Molar Refractivity: 46.1857 cm^3
• Polarizability: 18.073885 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; >300°C

Safety Information

• Storage Warning: Corrosive/Hygroscopic; Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%