5-bromo-2-phenyl-1,3-thiazole

• ChemBase ID: 799529
• Molecular Formular: C9H6BrNS
• Molecular Mass: 240.11964
• Monoisotopic Mass: 238.9404322
• SMILES: s1c(ncc1Br)c1ccccc1
• Canonical SMILES: Brc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C9H6BrNS/c10-8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: QCVVLWIDBXNFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-phenyl-1,3-thiazole
• Synonyms: 5-bromo-2-phenylthiazole

Database IDs

• CAS Number: 53715-67-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5915127
• LogD (pH = 7.4): 3.5915568
• Log P: 3.5915575
• Molar Refractivity: 63.1507 cm^3
• Polarizability: 21.17992 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%