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

• ChemBase ID: 41799
• Molecular Formular: C11H8ClNOS
• Molecular Mass: 237.70532
• Monoisotopic Mass: 237.00151256
• SMILES: s1c(cnc1c1ccc(cc1)Cl)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)c1ncc(s1)C(=O)C
• InChI: InChI=1S/C11H8ClNOS/c1-7(14)10-6-13-11(15-10)8-2-4-9(12)5-3-8/h2-6H,1H3
• InChIKey: CAEMSQJRTZSWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57560-99-3
• MDL Number: MFCD07698595
• PubChem SID: 162046562
• PubChem CID: 7062288

CALCULATED PROPERTIES

• Acid pKa: 14.486435
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9509215
• LogD (pH = 7.4): 2.9509401
• Log P: 2.9509404
• Molar Refractivity: 71.3597 cm^3
• Polarizability: 24.009975 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

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

Product Information

• Purity: >95%