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

• ChemBase ID: 7042
• Molecular Formular: C12H9F2NO2S
• Molecular Mass: 269.2671664
• Monoisotopic Mass: 269.03220597
• SMILES: c1(nc(sc1)c1ccc(cc1F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1F)F
• InChI: InChI=1S/C12H9F2NO2S/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: QZWCWKKYIGCUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate; ethyl 2-(2,4-difluorophenyl)-1,3-thiazole-4-carboxylate; Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate 97%

Database IDs

• CAS Number: 175276-93-4
• MDL Number: MFCD00277200
• PubChem SID: 160970349
• PubChem CID: 2737174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4883475
• LogD (pH = 7.4): 3.488348
• Log P: 3.488348
• Molar Refractivity: 73.2027 cm^3
• Polarizability: 24.147644 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%