sodium 2-bromoethane-1-sulfonate

• ChemBase ID: 87181
• Molecular Formular: C2H4BrNaO3S
• Molecular Mass: 211.01013
• Monoisotopic Mass: 209.89622127
• SMILES: BrCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: BrCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C2H5BrO3S.Na/c3-1-2-7(4,5)6;/h1-2H2,(H,4,5,6);/q;+1/p-1
• InChIKey: HNFOAHXBHLWKNF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-bromoethane-1-sulfonate
• IUPAC Traditional name: sodium 2-bromoethanesulfonate; potassium 2-bromoethanesulfonate
• Synonyms: 2-Bromoethanesulphonic acid sodium salt 98%; sodium 2-bromoethane-1-sulfonate; Sodium 2-Bromoethanesulfonate; Sodium Bromoethylsulfonate; Sodium 2-bromoethanesulfonate; 2-Bromoethanesulfonic acid sodium salt; Sodium 2-bromoethanesulfonate; 2-BROMOETHANESULFONIC ACID SODIUM SALT; 2-溴乙烷磺酸钠; 2-溴乙烷磺酸 钠盐; 2-溴乙基磺酸钠

Database IDs

• CAS Number: 4263-52-9
• EC Number: 224-244-4
• MDL Number: MFCD00007530
• Beilstein Number: 4590828
• PubChem SID: 24849935; 162074297; 24848332
• PubChem CID: 23666797

CALCULATED PROPERTIES

• Acid pKa: -1.6962752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3345914
• LogD (pH = 7.4): -2.334598
• Log P: 0.041800756
• Molar Refractivity: 27.8604 cm^3
• Polarizability: 12.177099 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >280°C (dec.); 283 - 285°C; 283 °C (dec.)(lit.); ca 284°C dec.
• Hydrophobicity(logP): -1.03

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (T); 95%; 95+%; 98%
• Grade: purum
• Description: anionic
• Linear Formula: BrCH2CH2SO3Na

DETAILS

MP Biomedicals - 05214358

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 137502

Packaging
25, 100 g in poly bottle