2-bromo-4-(bromomethyl)-1,3-thiazole

• ChemBase ID: 797568
• Molecular Formular: C4H3Br2NS
• Molecular Mass: 256.94632
• Monoisotopic Mass: 254.8352941
• SMILES: s1c(nc(c1)CBr)Br
• Canonical SMILES: BrCc1csc(n1)Br
• InChI: InChI=1S/C4H3Br2NS/c5-1-3-2-8-4(6)7-3/h2H,1H2
• InChIKey: PUUHOIJJZAGFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(bromomethyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(bromomethyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-BROMOMETHYL-THIAZOLE

Database IDs

• CAS Number: 1805-97-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.550313
• LogD (pH = 7.4): 2.550315
• Log P: 2.550315
• Molar Refractivity: 41.2194 cm^3
• Polarizability: 16.155521 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%