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

• ChemBase ID: 61581
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: c1(nc(cs1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1scc(n1)CCl
• InChI: InChI=1S/C7H8ClNO2S/c1-2-11-7(10)6-9-5(3-8)4-12-6/h4H,2-3H2,1H3
• InChIKey: JSYOQGQNLKDSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100960-16-5
• MDL Number: MFCD10697515
• PubChem SID: 162027322
• PubChem CID: 10822129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8385823
• LogD (pH = 7.4): 1.8385824
• Log P: 1.8385824
• Molar Refractivity: 46.8622 cm^3
• Polarizability: 18.215736 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C
• Hydrophobicity(logP): 1.245

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%