3-(2-hydroxyethyl)-1,3-thiazol-3-ium bromide

• ChemBase ID: 139200
• Molecular Formular: C5H8BrNOS
• Molecular Mass: 210.09212
• Monoisotopic Mass: 208.95099688
• SMILES: c1csc[n+]1CCO.[Br-]
• Canonical SMILES: OCC[n+]1cscc1.[Br-]
• InChI: InChI=1S/C5H8NOS.BrH/c7-3-1-6-2-4-8-5-6;/h2,4-5,7H,1,3H2;1H/q+1;/p-1
• InChIKey: RZANVUAQQTZJHP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1,3-thiazol-3-ium bromide
• Synonyms: 3-(2-Hydroxyethyl)thiazolium bromide; 3-(2-羟乙基)噻唑鎓溴化物

Database IDs

• CAS Number: 103768-99-6
• MDL Number: MFCD00043193
• Beilstein Number: 6246836
• PubChem SID: 24878809; 162233448
• PubChem CID: 13888147

CALCULATED PROPERTIES

• Acid pKa: 14.395331
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.0888047
• LogD (pH = 7.4): -3.0888047
• Log P: -3.0888047
• Molar Refractivity: 32.4704 cm^3
• Polarizability: 12.622356 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C5H8BrNOS

DETAILS

Sigma Aldrich - 54513

Other Notes
Catalyst for the addition of aldehydes to α,β-unsaturated esters (Stetter-Michael-addition)1