2-methylbenzene-1-sulfonamide

• ChemBase ID: 85764
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: S(=O)(=O)(c1ccccc1C)N
• Canonical SMILES: Cc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• InChIKey: YCMLQMDWSXFTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: O-methylbenzenesulfonamide
• Synonyms: o-Toluenesulfonamide; 2-Methylbenzenesulfonamide; 2-Methylphenyl Sulfonamide; 2-Tolylsulfonamide; NSC 2185; Toluene-2-sulfonamide; o-Methylbenzenesulfonamide; o-Toluenesulfamide; p-Toluene-2-sulfonamide; o-Toluenesulfonamide; 2-Sulphamoyltoluene; 2-Aminosulphonyltoluene; 2-Methylbenzenesulphonamide; 2-methylbenzene-1-sulfonamide; 邻甲苯磺酰胺; 邻甲苯磺胺

Database IDs

• CAS Number: 88-19-7
• EC Number: 201-808-8; 201-808-0
• MDL Number: MFCD00007934
• Beilstein Number: 1102362
• PubChem SID: 24855621; 162072880
• PubChem CID: 6924

CALCULATED PROPERTIES

• Acid pKa: 10.441607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0926936
• LogD (pH = 7.4): 1.0923486
• Log P: 1.092698
• Molar Refractivity: 43.2571 cm^3
• Polarizability: 17.38223 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156°C; 156-158 °C(lit.); 156-158°C
• Boiling Point: 143-145°C/10mm; 210°C/1mm
• Flash Point: 178°C(352°F)

Safety Information

• Storage Warning: Irritant/Carcinogenic
• RTECS: XT4900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 36/37/38-40; 36-40
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H351; H351-H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3C6H4SO2NH2

DETAILS

Sigma Aldrich - 257990

Packaging
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 257990.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - T535880

o-Toluenesulfonamide is a methylated sulfonamide and a major impurity if Saccharin (S080800). Studies suggest that o-Toluenesulfonamide has potential mutagenic activity.

REFERENCES

• Stavric, B. et al.: J. Assoc. Offic. Anal. Chem., 57, 678 (1974)
• Ashby, J. et al.: Food Cosm. Toxicol., 16, 95 (1974)
• Eckhardt, K. et al.: Toxicol. Lett., 7, 51 (1974)