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

• ChemBase ID: 59492
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: n1c(scc1c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NOS/c1-8(13)11-12-10(7-14-11)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: WLRIQFOJQQWQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09693730
• PubChem SID: 162064255
• PubChem CID: 12263622

CALCULATED PROPERTIES

• Acid pKa: 13.779135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6003063
• LogD (pH = 7.4): 2.6003065
• Log P: 2.6003067
• Molar Refractivity: 55.9106 cm^3
• Polarizability: 22.811811 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.807

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%