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

• ChemBase ID: 67010
• Molecular Formular: C6H6ClNO2S
• Molecular Mass: 191.63534
• Monoisotopic Mass: 190.98077712
• SMILES: s1c(ncc1C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(s1)Cl
• InChI: InChI=1S/C6H6ClNO2S/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3
• InChIKey: IZIJOEOJKFKHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-chlorothiazole-5-carboxylate

Database IDs

• CAS Number: 81449-93-6
• MDL Number: MFCD08703267
• PubChem SID: 162032746
• PubChem CID: 19017727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.038777
• LogD (pH = 7.4): 2.0387774
• Log P: 2.0387774
• Molar Refractivity: 42.8503 cm^3
• Polarizability: 16.56213 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%