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

• ChemBase ID: 54716
• Molecular Formular: C12H10ClNO2S
• Molecular Mass: 267.7313
• Monoisotopic Mass: 267.01207725
• SMILES: n1c(scc1c1ccc(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO2S/c1-2-16-12(15)11-14-10(7-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
• InChIKey: RCSJMEGGOPRTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate
• Synonyms: Ethyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate

Database IDs

• CAS Number: 75680-91-0
• MDL Number: MFCD06797356
• PubChem SID: 162059479
• PubChem CID: 12577551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8069887
• LogD (pH = 7.4): 3.8069887
• Log P: 3.8069887
• Molar Refractivity: 67.0865 cm^3
• Polarizability: 27.217081 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%