methyl 2,4-dichloro-1,3-thiazole-5-carboxylate

• ChemBase ID: 259393
• Molecular Formular: C5H3Cl2NO2S
• Molecular Mass: 212.05382
• Monoisotopic Mass: 210.9261547
• SMILES: c1(c(nc(s1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1Cl)Cl
• InChI: InChI=1S/C5H3Cl2NO2S/c1-10-4(9)2-3(6)8-5(7)11-2/h1H3
• InChIKey: OLMLGJKUAHTNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloro-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2,4-dichloro-1,3-thiazole-5-carboxylate
• Synonyms: methyl 2,4-dichloro-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 861708-66-9
• MDL Number: MFCD09878042
• PubChem SID: 164315303
• PubChem CID: 24219260

CALCULATED PROPERTIES

• Molar Refractivity: 43.9678 cm^3
• Polarizability: 16.832293 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5061913
• LogD (pH = 7.4): 2.5061913
• Log P: 2.5061913

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%