1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

• ChemBase ID: 41892
• Molecular Formular: C12H10ClNOS
• Molecular Mass: 251.7319
• Monoisotopic Mass: 251.01716263
• SMILES: c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C12H10ClNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6H,1-2H3
• InChIKey: XMWJEFHMMZUNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
• Synonyms: 1-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1-ethanone; 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

Database IDs

• CAS Number: 54001-07-9
• MDL Number: MFCD01871615
• PubChem SID: 162046655
• PubChem CID: 2728459

CALCULATED PROPERTIES

• Acid pKa: 14.803607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0822966
• LogD (pH = 7.4): 3.0823104
• Log P: 3.0823107
• Molar Refractivity: 75.9512 cm^3
• Polarizability: 25.763868 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%