N-ethyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 110130
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: CCNS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
• InChIKey: OHPZPBNDOVQJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-4-methylbenzenesulfonamide
• Synonyms: N-Ethyl-p-toluenesulfonamide; N-ETHYL-p-TOLUENESULFONAMIDE; N-乙基对甲苯磺酰胺

Database IDs

• CAS Number: 80-39-7
• EC Number: 201-275-1
• MDL Number: MFCD00048511
• PubChem SID: 162095726; 24865996
• PubChem CID: 6637

CALCULATED PROPERTIES

• Acid pKa: 10.4049225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6731772
• LogD (pH = 7.4): 1.6728017
• Log P: 1.673182
• Molar Refractivity: 52.9024 cm^3
• Polarizability: 21.051785 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)
• Boiling Point: 208 °C/745 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4SO2NHC2H5

DETAILS

Sigma Aldrich - 415367

Packaging
100 g in poly bottle