4-chloro-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 18592
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)N
• Canonical SMILES: Cc1cc(c(cc1Cl)C)S(=O)(=O)N
• InChI: InChI=1S/C8H10ClNO2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: YSDCIOQWHXYICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-2,5-dimethylbenzenesulfonamide
• Synonyms: 5-Chloro-2-sulphamoyl-p-xylene; 4-Chloro-2,5-dimethylbenzenesulphonamide; 4-Chloro-2,5-dimethylbenzenesulfonamide; 4-Chloro-2,5-dimethylbenzenesulfonamide; 4-氯-2,5-二甲基苯磺酰胺

Database IDs

• CAS Number: 219689-73-3
• MDL Number: MFCD00275263
• PubChem SID: 160981899
• PubChem CID: 2735730

CALCULATED PROPERTIES

• Acid pKa: 9.920543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2101495
• LogD (pH = 7.4): 2.2090054
• Log P: 2.210164
• Molar Refractivity: 53.1031 cm^3
• Polarizability: 21.06522 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C; 190-192°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97%; 98%