ethyl 2-(2-chloro-1,3-thiazol-4-yl)acetate

• ChemBase ID: 64376
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: s1cc(nc1Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1csc(n1)Cl
• InChI: InChI=1S/C7H8ClNO2S/c1-2-11-6(10)3-5-4-12-7(8)9-5/h4H,2-3H2,1H3
• InChIKey: GNTXHMCYDPZYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloro-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-chloro-1,3-thiazol-4-yl)acetate
• Synonyms: Ethyl 2-(2-chlorothiazol-4-yl)acetate; Ethyl 2-chlorothiazole-4-acetate

Database IDs

• CAS Number: 464185-24-8
• MDL Number: MFCD10699148
• PubChem SID: 162030115
• PubChem CID: 37818460

CALCULATED PROPERTIES

• Acid pKa: 19.24406
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0723515
• LogD (pH = 7.4): 2.0723536
• Log P: 2.0723536
• Molar Refractivity: 46.7456 cm^3
• Polarizability: 18.367779 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%