4-chlorobenzene-1-sulfonamide

• ChemBase ID: 87189
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: Clc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: HHHDJHHNEURCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chlorobenzenesulfonamide
• Synonyms: 4-Chlorobenzenesulphonamide 98%; 4-chlorobenzenesulfonamide; 4-Chlorophenylsulfonamide; p-Chlorobenzenesulfonamide; p-Chlorophenylsulfonamide; ADD 55051; NSC 403674; NSC 9913; 4-chlorobenzene-1-sulfonamide; p-CHLOROBENZENESULFONAMIDE; 4-Chlorobenzenesulfonamide; 4-氯苯磺酰胺

Database IDs

• CAS Number: 98-64-6
• EC Number: 202-689-5
• MDL Number: MFCD00007936
• Beilstein Number: 1308891
• PubChem SID: 162074305; 24892486; 24846362
• PubChem CID: 66824

CALCULATED PROPERTIES

• Acid pKa: 9.684289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1832961
• LogD (pH = 7.4): 1.1813276
• Log P: 1.1833212
• Molar Refractivity: 43.0207 cm^3
• Polarizability: 17.561089 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 140-144 °C; 140-144 °C(lit.); 144-148°C; 145 - 147°C
• Hydrophobicity(logP): 1.264

Safety Information

• RTECS: DB1400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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: ≥98.0% (N); 95%; 98%
• Grade: purum
• Linear Formula: ClC6H4SO2NH2

DETAILS

MP Biomedicals - 05204272

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C24191

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

Toronto Research Chemicals - C364510

Anticonvulsant against audiogenic convulsion.

REFERENCES

• Kim, K., et al.: J. Med. Chem., 51, 5330 (2008)
• Ruel, R., et al.: Bioorg. Med. Chem. Lett., 18, 2985 (2008)