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

• ChemBase ID: 807455
• Molecular Formular: C9H5BrClNS
• Molecular Mass: 274.5647
• Monoisotopic Mass: 272.90145985
• SMILES: s1c(nc(c1)c1cc(ccc1)Cl)Br
• Canonical SMILES: Clc1cccc(c1)c1csc(n1)Br
• InChI: InChI=1S/C9H5BrClNS/c10-9-12-8(5-13-9)6-2-1-3-7(11)4-6/h1-5H
• InChIKey: LLHCTYWLNQYQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(3-chlorophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-bromo-4-(3-chlorophenyl)-1,3-thiazole
• Synonyms: 2-BROMO-4-(3-CHLORO-PHENYL)-THIAZOLE

Database IDs

• CAS Number: 886367-79-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3332253
• LogD (pH = 7.4): 4.333226
• Log P: 4.333226
• Molar Refractivity: 58.4602 cm^3
• Polarizability: 23.803335 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%