N-methyl-1-(4-nitrophenyl)methanesulfonamide

• ChemBase ID: 101905
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)NC
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O4S/c1-9-15(13,14)6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3
• InChIKey: KZWPBAASZYQWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(4-nitrophenyl)methanesulfonamide
• IUPAC Traditional name: N-methyl-1-(4-nitrophenyl)methanesulfonamide
• Synonyms: N-Methyl-4-nitrobenzylsulfonamide; N-Methyl-4-nitro-alpha-toluenesulfonamide; N-methyl-(4-nitrophenyl)methanesulfonamide; N-甲基-4-硝基-α-甲苯磺酰胺

Database IDs

• CAS Number: 85952-29-0
• MDL Number: MFCD00277775
• PubChem SID: 162089197
• PubChem CID: 703312

CALCULATED PROPERTIES

• Acid pKa: 10.8604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5050714
• LogD (pH = 7.4): 0.5049398
• Log P: 0.5050731
• Molar Refractivity: 54.0205 cm^3
• Polarizability: 21.301046 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%