ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 92911
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: s1c(c(C)nc1Cl)C(=O)OCC
• Canonical SMILES: Cc1nc(sc1C(=O)OCC)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
• InChIKey: VUARUZUFHDNJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate; Ethyl 2-chloro-4-methyl-1,3-thiazole-5-carboxylate 97%; ethyl 2-chloro-4-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 7238-62-2; 907545-27-1
• MDL Number: MFCD02956798
• PubChem SID: 162079609
• PubChem CID: 594903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1701474
• LogD (pH = 7.4): 2.1701474
• Log P: 2.1701474
• Molar Refractivity: 47.4418 cm^3
• Polarizability: 18.296143 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%; 98%