ethyl 2-(2,4-dichlorophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 66649
• Molecular Formular: C12H9Cl2NO2S
• Molecular Mass: 302.17636
• Monoisotopic Mass: 300.97310489
• SMILES: s1c(nc(c1)C(=O)OCC)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO2S/c1-2-17-12(16)10-6-18-11(15-10)8-4-3-7(13)5-9(8)14/h3-6H,2H2,1H3
• InChIKey: XJSLIJXHNXGMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-dichlorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2,4-dichlorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(2,4-dichlorophenyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 1185155-89-8
• MDL Number: MFCD09743715
• PubChem SID: 162032386
• PubChem CID: 46738279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4110327
• LogD (pH = 7.4): 4.4110336
• Log P: 4.4110336
• Molar Refractivity: 82.3795 cm^3
• Polarizability: 28.50233 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%