4-methylbenzene-1-sulfonamide

• ChemBase ID: 104717
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: Cc1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: p-toluenesulfonamide
• Synonyms: 4-Methylbenzenesulfonamide; p-Toluenesulfonamide; 4-Toluenesulfonic acid amide; p-TOLUENESULFONAMIDE; 4-Methylbenzenesulfonamide; Toluene-4-sulfonamide; 对甲苯磺酰胺; 对甲苯磺胺

Database IDs

• CAS Number: 70-55-3
• EC Number: 200-741-1
• MDL Number: MFCD00011692
• Beilstein Number: 472689
• PubChem SID: 24889261; 24854164; 162091689; 24846713
• PubChem CID: 6269

CALCULATED PROPERTIES

• Acid pKa: 10.456078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0926937
• LogD (pH = 7.4): 1.09236
• Log P: 1.092698
• Molar Refractivity: 43.2571 cm^3
• Polarizability: 17.380774 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137 °C(lit.); 135-137 °C; 136-139°C
• Boiling Point: 221°C/10mm
• Flash Point: 202 °C; 202°C(395°F); 395.6 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XT5075000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), CA5A(763), CA5B(11238)

Product Information

• Purity: ≥99%; ≥99.0% (TLC); 98%; 98+%
• Grade: purum; reagent grade; ReagentPlus®
• Linear Formula: CH3C6H4SO2NH2

DETAILS

MP Biomedicals - 02156936

Crystalline

Sigma Aldrich - 105902

Packaging
1 kg in poly bottle
250 g in poly bottle

Sigma Aldrich - 236330

Packaging
10, 50 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Use of p-toluenesulfonamide as a derivative of ammonia activated to alkylation by alkyl halides is exemplified by the synthesis of N-tosyl-2,3-dihydroisoindole from o-xylylene dibromide: Org. Synth. Coll., 5, 1064 (1973). Similarly, has been used as the precursor of nitrogen-containing crown ethers; see, e.g.: J. Org. Chem., 53, 5292 (1988).
• Precursor of N-tosyl imines, which are useful intermediates in synthesis: Synlett, 2097 (2003).