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

• ChemBase ID: 235059
• Molecular Formular: C10H6BrNOS
• Molecular Mass: 268.12974
• Monoisotopic Mass: 266.93534682
• SMILES: n1c(scc1C=O)c1cc(Br)ccc1
• Canonical SMILES: O=Cc1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H6BrNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: YNXSRZKASQSOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 750624-69-2
• MDL Number: MFCD06337054
• PubChem SID: 164290969
• PubChem CID: 2120351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8126009
• LogD (pH = 7.4): 3.8126068
• Log P: 3.8126068
• Molar Refractivity: 70.1896 cm^3
• Polarizability: 23.104177 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.375

Product Information

• Purity: 95%; 98%