3-ethyl-1,3-benzothiazol-3-ium bromide

• ChemBase ID: 302121
• Molecular Formular: C9H10BrNS
• Molecular Mass: 244.1514
• Monoisotopic Mass: 242.97173233
• SMILES: CC[n+]1csc2c1cccc2.[Br-]
• Canonical SMILES: CC[n+]1csc2c1cccc2.[Br-]
• InChI: InChI=1S/C9H10NS.BrH/c1-2-10-7-11-9-6-4-3-5-8(9)10;/h3-7H,2H2,1H3;1H/q+1;/p-1
• InChIKey: XBWYYTURPBHPFJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,3-benzothiazol-3-ium bromide
• IUPAC Traditional name: 3-ethyl-1,3-benzothiazol-3-ium bromide
• Synonyms: 3-Ethylbenzothiazolium bromide; 3-乙基苯并噻唑溴化物

Database IDs

• CAS Number: 32446-47-2
• MDL Number: MFCD00051852
• Beilstein Number: 6250086

CALCULATED PROPERTIES

• Acid pKa: 19.830929
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.9169108
• LogD (pH = 7.4): -0.9169108
• Log P: -0.9169108
• Molar Refractivity: 47.0385 cm^3
• Polarizability: 19.51741 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

REFERENCES

• Alternative catalyst to cyanide ion in acyloin-type condensations, as in the synthesis of hydroxymethyl ketones: J. Org. Chem., 50, 603 (1985); 60, 6684 (1995):
  
• or the synthesis of next higher ketoses from aldoses: J. Chem. Soc., Chem. Commun., 610 (1992). For further examples and a review of this type of condensation, see 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride, L08750.