2-bromo-5-(chloromethyl)-1,3-thiazole

• ChemBase ID: 804981
• Molecular Formular: C4H3BrClNS
• Molecular Mass: 212.49532
• Monoisotopic Mass: 210.88580978
• SMILES: s1c(ncc1CCl)Br
• Canonical SMILES: ClCc1cnc(s1)Br
• InChI: InChI=1S/C4H3BrClNS/c5-4-7-2-3(1-6)8-4/h2H,1H2
• InChIKey: VWMDVTRSZOQPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(chloromethyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-5-(chloromethyl)-1,3-thiazole
• Synonyms: 2-BROMO-5-CHLOROMETHYL-THIAZOLE

Database IDs

• CAS Number: 823816-08-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4157836
• LogD (pH = 7.4): 2.4157872
• Log P: 2.4157872
• Molar Refractivity: 38.5422 cm^3
• Polarizability: 15.015239 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%