5-phenyl-1,3-thiazole

• ChemBase ID: 291223
• Molecular Formular: C9H7NS
• Molecular Mass: 161.22358
• Monoisotopic Mass: 161.02992023
• SMILES: c1(c2ccccc2)cncs1
• Canonical SMILES: c1ccc(cc1)c1cncs1
• InChI: InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H
• InChIKey: ZLLOWHFKKIOINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-thiazole
• IUPAC Traditional name: 5-phenyl-1,3-thiazole
• Synonyms: 5-Phenylthiazole

Database IDs

• CAS Number: 1826-13-7
• MDL Number: MFCD12911591
• PubChem SID: 180676754
• PubChem CID: 595209

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2758272
• LogD (pH = 7.4): 2.2759683
• Log P: 2.27597
• Molar Refractivity: 46.1867 cm^3
• Polarizability: 19.09293 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%