sodium 2-chloro-1-hydroxyethane-1-sulfonate

• ChemBase ID: 302299
• Molecular Formular: C2H4ClNaO4S
• Molecular Mass: 182.55853
• Monoisotopic Mass: 181.94165157
• SMILES: [Na+].C(C(O)S(=O)(=O)[O-])Cl
• Canonical SMILES: ClCC(S(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C2H5ClO4S.Na/c3-1-2(4)8(5,6)7;/h2,4H,1H2,(H,5,6,7);/q;+1/p-1
• InChIKey: FOSIEWVVVRVFJH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloro-1-hydroxyethane-1-sulfonate
• IUPAC Traditional name: sodium 2-chloro-1-hydroxyethanesulfonate
• Synonyms: 2-Chloro-1-hydroxyethanesulfonic acid sodium salt; Chloroacetaldehyde sodium bisulfite hydrate; 氯乙醛亚硫酸钠水合物

Database IDs

• CAS Number: 13064-50-1
• EC Number: 235-958-0
• MDL Number: MFCD00059901

CALCULATED PROPERTIES

• Acid pKa: -2.0666857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8088303
• LogD (pH = 7.4): -2.8088446
• Log P: -0.4324342
• Molar Refractivity: 26.2478 cm^3
• Polarizability: 11.783374 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 20-36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98% (dry wt.), water ca 5-6%