3-nitrobenzene-1-sulfonic acid; pyridine

• ChemBase ID: 151262
• Molecular Formular: C11H10N2O5S
• Molecular Mass: 282.2725
• Monoisotopic Mass: 282.03104243
• SMILES: c1ccncc1.c1cc(cc(c1)S(=O)(=O)O)[N+](=O)[O-]
• Canonical SMILES: c1cccnc1.[O-][N+](=O)c1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H5NO5S.C5H5N/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;1-2-4-6-5-3-1/h1-4H,(H,10,11,12);1-5H
• InChIKey: WZZFZXZRKPNZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-sulfonic acid; pyridine
• IUPAC Traditional name: 3-nitrobenzenesulfonic acid; pyridine
• Synonyms: PNBS; 3-Nitrobenzenesulfonic acid pyridine salt; Pyridinium 3-nitrobenzenesulfonate; 3-硝基苯磺酸 吡啶盐; 间硝基苯磺酸吡啶盐

Database IDs

• CAS Number: 84752-61-4
• MDL Number: MFCD00060234
• Beilstein Number: 5685497
• PubChem SID: 24856446; 162245418
• PubChem CID: 12118017

CALCULATED PROPERTIES

• Acid pKa: -3.0457542
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2822617
• LogD (pH = 7.4): -1.2822621
• Log P: 1.0941367
• Molar Refractivity: 44.0052 cm^3
• Polarizability: 17.00931 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C5H5N · C6H5NO5S

DETAILS

Sigma Aldrich - 271985

Packaging
5 g in glass bottle