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

• ChemBase ID: 66645
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: ZFFKADGHYYXMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-FLUOROPHENYL)THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER; 2-(4-Fluoro-phenyl)-thiazole-4-carboxylic acid ethyl ester; Ethyl 2-(4-fluorophenyl)thiazole-4-carboxylate

Database IDs

• CAS Number: 132089-35-1
• MDL Number: MFCD06738337
• PubChem SID: 162032382
• PubChem CID: 15170574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3456452
• LogD (pH = 7.4): 3.345646
• Log P: 3.3456461
• Molar Refractivity: 72.9863 cm^3
• Polarizability: 24.368435 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+%; 96%; 98%