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

• ChemBase ID: 275805
• Molecular Formular: C9H6BrNS
• Molecular Mass: 240.11964
• Monoisotopic Mass: 238.9404322
• SMILES: n1c(c2ccc(cc2)Br)csc1
• Canonical SMILES: Brc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C9H6BrNS/c10-8-3-1-7(2-4-8)9-5-12-6-11-9/h1-6H
• InChIKey: SZHUYYAEKCCJAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(4-bromophenyl)-1,3-thiazole
• Synonyms: 4-(4-bromophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD02665938
• PubChem SID: 164331715
• PubChem CID: 4404138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4337993
• LogD (pH = 7.4): 3.433866
• Log P: 3.433867
• Molar Refractivity: 53.6534 cm^3
• Polarizability: 21.763983 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.454

Product Information

• Purity: 95%