4-nitrobenzene-1-sulfonamide

• ChemBase ID: 148746
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H,(H2,7,11,12)
• InChIKey: QWKKYJLAUWFPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-nitrobenzenesulfonamide
• Synonyms: 4-Nitrobenzenesulfonamide; 4-Nitrobenzenesulfonamide; 4-硝基苯磺酰胺

Database IDs

• CAS Number: 6325-93-5
• EC Number: 228-691-6
• MDL Number: MFCD00007937
• PubChem SID: 24847420; 162242921
• PubChem CID: 22784

CALCULATED PROPERTIES

• Acid pKa: 9.5505495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51922655
• LogD (pH = 7.4): 0.51655096
• Log P: 0.51926076
• Molar Refractivity: 44.5364 cm^3
• Polarizability: 17.64139 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180 °C(lit.); 178-181°C

Safety Information

• RTECS: DB2975000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• 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%; 98%
• Linear Formula: O2NC6H4SO2NH2

DETAILS

Sigma Aldrich - 120502

Packaging
25 g in poly bottle
5 g in glass bottle