ethyl 2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate

• ChemBase ID: 40542
• Molecular Formular: C13H12ClNO2S
• Molecular Mass: 281.75788
• Monoisotopic Mass: 281.02772731
• SMILES: c1(nc(sc1)Cc1ccc(Cl)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-8-18-12(15-11)7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
• InChIKey: BJBXWUQUHVRTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(4-chlorobenzyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD02102512
• PubChem SID: 162045305
• PubChem CID: 1491569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.73962
• LogD (pH = 7.4): 3.739623
• Log P: 3.739623
• Molar Refractivity: 71.6357 cm^3
• Polarizability: 27.6503 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%