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

• ChemBase ID: 54720
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4S/c1-2-18-12(15)11-13-10(7-19-11)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
• InChIKey: BAWZXPJKMSLAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-nitrophenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(4-nitrophenyl)-1,3-thiazole-2-carboxylate
• Synonyms: 2-(Ethoxycarbonyl)-4-(4-nitrophenyl)-1,3-thiazole; 4-[2-(Ethoxycarbonyl)-1,3-thiazol-4-yl]nitrobenzene; Ethyl 4-(4-nitrophenyl)-1,3-thiazole-2-carboxylate 95+%; Ethyl 4-(4-nitrophenyl)-1,3-thiazole-2-carboxylate

Database IDs

• CAS Number: 53101-04-5
• MDL Number: MFCD06797363
• PubChem SID: 162059483
• PubChem CID: 10084925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1429281
• LogD (pH = 7.4): 3.1429284
• Log P: 3.1429284
• Molar Refractivity: 68.6022 cm^3
• Polarizability: 27.25313 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%