2-amino-5-chlorobenzene-1-sulfonamide

• ChemBase ID: 78544
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: S(=O)(=O)(c1c(ccc(c1)Cl)N)N
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C6H7ClN2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: RBCLOSOKWLMKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-5-chlorobenzenesulfonamide
• Synonyms: 2-Amino-5-chlorobenzenesulfonamide; 2-(Aminosulphonyl)-4-chloroaniline; 4-Chloro-2-sulphamoylaniline; 2-Amino-5-chlorobenzenesulphonamide 96%; 2-氨基-5-氯苯磺酰胺

Database IDs

• CAS Number: 5790-69-2
• MDL Number: MFCD08741416
• PubChem SID: 162043307
• PubChem CID: 12295550

CALCULATED PROPERTIES

• Acid pKa: 9.822361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35437068
• LogD (pH = 7.4): 0.35294336
• Log P: 0.3543953
• Molar Refractivity: 47.7211 cm^3
• Polarizability: 18.718145 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 148-150°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• 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%