sodium 4-chloro-3-nitrobenzene-1-sulfonate

• ChemBase ID: 83383
• Molecular Formular: C6H3ClNNaO5S
• Molecular Mass: 259.59949
• Monoisotopic Mass: 258.93181516
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])[O-].[Na+]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);/q;+1/p-1
• InChIKey: POUGKTDTYSAMAT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-chloro-3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-chloro-3-nitrobenzenesulfonate
• Synonyms: 4-Chloro-3-nitrobenzenesulphonic acid sodium salt; Sodium 4-chloro-3-nitrobenzenesulphonate; 4-Chloro-3-nitrobenzenesulfonic acid sodium salt; 4-氯-3-硝基苯磺酸 钠盐

Database IDs

• CAS Number: 17691-19-9
• EC Number: 241-680-0
• MDL Number: MFCD00007496
• PubChem SID: 24853268; 162070501
• PubChem CID: 87246

CALCULATED PROPERTIES

• Acid pKa: -3.3710523
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.67821723
• LogD (pH = 7.4): -0.6782174
• Log P: 1.6981814
• Molar Refractivity: 47.6883 cm^3
• Polarizability: 18.931099 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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
• 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: 80%
• Grade: technical grade
• Linear Formula: ClC6H3(NO2)SO3Na