4-methyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 18779
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: c1cc(cc(c1C)[N+](=O)[O-])S(=O)(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3,(H2,8,12,13)
• InChIKey: HVCWTENLJRUJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-3-nitrobenzenesulfonamide
• Synonyms: 3-Nitro-p-toluenesulfonamide; 4-Methyl-3-nitrobenzenesulfonamide; 4-Methyl-3-nitrobenzenesulfonamide; 4-甲基-3-硝基苯磺酰氨; 4-甲基-3-硝基苯磺酰胺

Database IDs

• CAS Number: 6949-23-1
• EC Number: 230-117-4
• MDL Number: MFCD00460611
• PubChem SID: 160982086
• PubChem CID: 81385

CALCULATED PROPERTIES

• Acid pKa: 9.802786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.032663
• LogD (pH = 7.4): 1.0311636
• Log P: 1.0326822
• Molar Refractivity: 49.5776 cm^3
• Polarizability: 19.38436 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144°C; 141-145 °C; 144°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8N2O4S

DETAILS

Sigma Aldrich - 694495

Packaging
1 g in glass bottle