sodium 3-bromopropane-1-sulfonate

• ChemBase ID: 130606
• Molecular Formular: C3H6BrNaO3S
• Molecular Mass: 225.03671
• Monoisotopic Mass: 223.91187133
• SMILES: C(CS(=O)(=O)[O-])CBr.[Na+]
• Canonical SMILES: BrCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C3H7BrO3S.Na/c4-2-1-3-8(5,6)7;/h1-3H2,(H,5,6,7);/q;+1/p-1
• InChIKey: LNZDAVYFINUYOH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-bromopropane-1-sulfonate
• IUPAC Traditional name: sodium 3-bromopropane-1-sulfonate
• Synonyms: 3-Bromopropanesulfonic acid sodium salt; 3-Bromopropanesulfonic acid sodium salt; Sodium 3-bromopropanesulfonate; 3-溴丙烷磺酸 钠盐; 3-溴丙烷磺酸钠

Database IDs

• CAS Number: 55788-44-8
• MDL Number: MFCD00024999
• PubChem SID: 24891418; 162224884
• PubChem CID: 23679056

CALCULATED PROPERTIES

• Acid pKa: -1.4968646
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.274628
• LogD (pH = 7.4): -2.2746382
• Log P: 0.10176049
• Molar Refractivity: 32.7258 cm^3
• Polarizability: 13.927183 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 256°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• 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: ≥97%; 97%

DETAILS

Sigma Aldrich - B2912

包装
10 g in poly bottle