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

• ChemBase ID: 807456
• Molecular Formular: C9H5Br2NS
• Molecular Mass: 319.0157
• Monoisotopic Mass: 316.85094417
• SMILES: s1c(nc(c1)c1cc(ccc1)Br)Br
• Canonical SMILES: Brc1cccc(c1)c1csc(n1)Br
• InChI: InChI=1S/C9H5Br2NS/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H
• InChIKey: WXYVKXSAWLILLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886367-82-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4979334
• LogD (pH = 7.4): 4.497934
• Log P: 4.497934
• Molar Refractivity: 61.2782 cm^3
• Polarizability: 24.82569 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%