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

• ChemBase ID: 64354
• Molecular Formular: C5H4ClNO2S
• Molecular Mass: 177.60876
• Monoisotopic Mass: 176.96512705
• SMILES: c1(nc(sc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(n1)Cl
• InChI: InChI=1S/C5H4ClNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
• InChIKey: PZLJTHDJLAXFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-chloro-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-chlorothiazole-4-carboxylate; 2-Chloro-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-chloro-1,3-thiazole-4-carboxylate 95%; Methyl 2-chloro-4-thiazolecarboxylate

Database IDs

• CAS Number: 850429-61-7
• MDL Number: MFCD06659909
• PubChem SID: 162030093
• PubChem CID: 7213135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7353802
• LogD (pH = 7.4): 1.7353802
• Log P: 1.7353802
• Molar Refractivity: 37.9456 cm^3
• Polarizability: 14.74935 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%