1-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 86565
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: n1c(c2ccccc2)scc1C(=O)C
• Canonical SMILES: CC(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NOS/c1-8(13)10-7-14-11(12-10)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: ZOOGZFPRAKXWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-phenyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(2-Phenyl-1,3-thiazol-4-yl)ethan-1-one

Database IDs

• CAS Number: 10045-52-0
• MDL Number: MFCD00068112
• PubChem SID: 162073681
• PubChem CID: 604819

CALCULATED PROPERTIES

• Acid pKa: 14.478343
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6003013
• LogD (pH = 7.4): 2.6003065
• Log P: 2.6003067
• Molar Refractivity: 66.3988 cm^3
• Polarizability: 22.126577 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%