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

• ChemBase ID: 810806
• Molecular Formular: C10H6BrNOS
• Molecular Mass: 268.12974
• Monoisotopic Mass: 266.93534682
• SMILES: s1c(nc(c1)C=O)c1ccc(cc1)Br
• Canonical SMILES: O=Cc1csc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H6BrNOS/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: KOMFNSXHHNSAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21166-30-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8126006
• LogD (pH = 7.4): 3.8126068
• Log P: 3.8126068
• Molar Refractivity: 70.1896 cm^3
• Polarizability: 23.103266 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%