ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 247772
• Molecular Formular: C13H11F2NO2S
• Molecular Mass: 283.2937464
• Monoisotopic Mass: 283.04785604
• SMILES: c1(sc(nc1C)c1cc(c(cc1)F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C13H11F2NO2S/c1-3-18-13(17)11-7(2)16-12(19-11)8-4-5-9(14)10(15)6-8/h4-6H,3H2,1-2H3
• InChIKey: XUQTVAQXMSEFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate; 2-(3,4-Difluorophenyl)-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(3,4-difluorophenyl)-4-methylthiazole-5-carboxylate

Database IDs

• MDL Number: MFCD22581240
• PubChem SID: 164303682
• PubChem CID: 21300978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5663044
• LogD (pH = 7.4): 3.5663073
• Log P: 3.5663073
• Molar Refractivity: 77.9503 cm^3
• Polarizability: 25.88289 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.922

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%