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

• ChemBase ID: 287733
• Molecular Formular: C9H6BrNS
• Molecular Mass: 240.11964
• Monoisotopic Mass: 238.9404322
• SMILES: Brc1ncc(c2ccccc2)s1
• Canonical SMILES: Brc1ncc(s1)c1ccccc1
• InChI: InChI=1S/C9H6BrNS/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: DQKKZVBNEAECJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133311-51-0
• MDL Number: MFCD11109488
• PubChem SID: 180673264
• PubChem CID: 10728723

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3400295
• LogD (pH = 7.4): 3.340037
• Log P: 3.340037
• Molar Refractivity: 53.8115 cm^3
• Polarizability: 21.868534 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%