ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate

• ChemBase ID: 90423
• Molecular Formular: C6H5BrClNO2S
• Molecular Mass: 270.5314
• Monoisotopic Mass: 268.89128909
• SMILES: s1c(nc(c1Cl)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1nc(sc1Cl)Br
• InChI: InChI=1S/C6H5BrClNO2S/c1-2-11-5(10)3-4(8)12-6(7)9-3/h2H2,1H3
• InChIKey: GNUVSLOHOLUDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
• Synonyms: 2-Bromo-5-chloro-4-(ethoxycarbonyl)-1,3-thiazole; Ethyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate; Ethyl 2-bromo-5-chlorothiazole-4-carboxylate

Database IDs

• CAS Number: 425392-44-5
• MDL Number: MFCD08704625
• PubChem SID: 162077232
• PubChem CID: 11196524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0122817
• LogD (pH = 7.4): 3.0122817
• Log P: 3.0122817
• Molar Refractivity: 49.2578 cm^3
• Polarizability: 19.705132 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56°C
• Partition Coefficient: 3.17

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%