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

• ChemBase ID: 64266
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: c1(sc(nc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(s1)Cl
• InChI: InChI=1S/C5H4ClNO2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3
• InChIKey: ITGAFIAWKUGNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-chloro-1,3-thiazole-5-carboxylate
• Synonyms: 2-Chloro-5-(methoxycarbonyl)-1,3-thiazole; Methyl 2-chloro-1,3-thiazole-5-carboxylate; Methyl 2-chlorothiazole-5-carboxylate

Database IDs

• CAS Number: 72605-86-8
• MDL Number: MFCD09265500
• PubChem SID: 162030005
• PubChem CID: 12897294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6819693
• LogD (pH = 7.4): 1.6819693
• Log P: 1.6819693
• Molar Refractivity: 38.1017 cm^3
• Polarizability: 14.757037 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45.0-45.9°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%