2-phenyl-1,3-thiazole

• ChemBase ID: 69641
• Molecular Formular: C9H7NS
• Molecular Mass: 161.22358
• Monoisotopic Mass: 161.02992023
• SMILES: s1c(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nccs1
• InChI: InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H
• InChIKey: WYKHSBAVLOPISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole
• IUPAC Traditional name: thiazole, 2-phenyl-
• Synonyms: 2-Phenylthiazole

Database IDs

• CAS Number: 1826-11-5
• MDL Number: MFCD00272327
• PubChem SID: 162035367
• PubChem CID: 547494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6562817
• LogD (pH = 7.4): 2.6568022
• Log P: 2.6568089
• Molar Refractivity: 56.368 cm^3
• Polarizability: 18.388126 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%