3-nitrobenzene-1-sulfonamide

• ChemBase ID: 69371
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)N
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
• InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: M-nitrobenzenesulfonamide
• Synonyms: 3-Nitrobenzenesulfonamide; 3-Nitrobenzenesulfonamide; m-NITROBENZENESULFONAMIDE; 3-nitrobenzene-1-sulfonamide; 3-硝基苯磺酰胺

Database IDs

• CAS Number: 121-52-8; 111331-82-9
• EC Number: 204-477-8
• MDL Number: MFCD00007935
• PubChem SID: 162035097; 24857859
• PubChem CID: 67138

CALCULATED PROPERTIES

• Acid pKa: 9.503121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51922256
• LogD (pH = 7.4): 0.5162396
• Log P: 0.51926076
• Molar Refractivity: 44.5364 cm^3
• Polarizability: 17.641073 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C; 166-168 °C(lit.)
• Hydrophobicity(logP): 0.576

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95%; 95+%; 98%; 99%
• Linear Formula: O2NC6H4SO2NH2

DETAILS

MP Biomedicals - 05216410

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 296422

Packaging
5, 25 g in glass bottle