1-(2-phenyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 41797
• Molecular Formular: C11H9NOS
• Molecular Mass: 203.26026
• Monoisotopic Mass: 203.04048491
• SMILES: s1c(cnc1c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(s1)c1ccccc1
• InChI: InChI=1S/C11H9NOS/c1-8(13)10-7-12-11(14-10)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: QAJAPTFQPWENFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-phenyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(2-Phenyl-1,3-thiazol-5-yl)-1-ethanone; 1-(2-Phenyl-1,3-thiazol-5-yl)ethan-1-one; 5-Acetyl-2-phenyl-1,3-thiazole

Database IDs

• CAS Number: 10045-50-8
• MDL Number: MFCD00244691
• PubChem SID: 162046560
• PubChem CID: 608996

CALCULATED PROPERTIES

• Acid pKa: 14.486888
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3468766
• LogD (pH = 7.4): 2.3468955
• Log P: 2.3468957
• Molar Refractivity: 66.5549 cm^3
• Polarizability: 22.130604 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%