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

• ChemBase ID: 40753
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(nc(sc1)c1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C13H13NO2S/c1-3-16-13(15)11-8-17-12(14-11)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
• InChIKey: YJADELKTGPHXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-Methylphenyl)thiazole-4-carboxylic acid ethyl ester; Ethyl 2-(p-tolyl)thiazole-4-carboxylate; Ethyl 2-(4-methylphenyl)thiazole-4-carboxylate; Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate; 2-(4-甲基苯基)噻唑-4-羧酸乙酯

Database IDs

• CAS Number: 132089-32-8
• MDL Number: MFCD01935979
• PubChem SID: 162045516
• PubChem CID: 2763627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7163646
• LogD (pH = 7.4): 3.7163656
• Log P: 3.7163656
• Molar Refractivity: 77.8111 cm^3
• Polarizability: 26.423992 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 46 °C; 45-46°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%