sodium 2-chloroethane-1-sulfonate hydrate

• ChemBase ID: 148067
• Molecular Formular: C2H6ClNaO4S
• Molecular Mass: 184.57441
• Monoisotopic Mass: 183.95730163
• SMILES: C(CCl)S(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: ClCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C2H5ClO3S.Na.H2O/c3-1-2-7(4,5)6;;/h1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
• InChIKey: OSEJMOGPHHVJJG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-chloroethane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 2-chloroethanesulfonate hydrate
• Synonyms: 2-Chloroethanesulfonic acid sodium salt monohydrate; Sodium 2-chloroethanesulfonate monohydrate; sodium 2-chloroethanesulfonate hydrate; 2-氯乙烷磺酸 钠盐 一水合物; 2-氯乙基磺酸钠 一水合物

Database IDs

• CAS Number: 15484-44-3(anhydrous); 15484-44-3
• EC Number: 239-508-4
• MDL Number: MFCD00149546
• Beilstein Number: 5649202
• PubChem SID: 162242245; 24849691
• PubChem CID: 23666332

CALCULATED PROPERTIES

• Acid pKa: -1.8801492
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.520089
• LogD (pH = 7.4): -2.5200932
• Log P: -0.1436945
• Molar Refractivity: 24.8769 cm^3
• Polarizability: 11.043587 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 292 - 294°C; 292 °C (dec.)(lit.)
• Hydrophobicity(logP): -1.17

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥97%; ≥97.0% (AT); 95%; 98%
• Grade: purum
• Linear Formula: ClCH2CH2SO3Na · H2O

DETAILS

Sigma Aldrich - 157651

Packaging
25 g in poly bottle
5 g in glass bottle