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

• ChemBase ID: 52788
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: s1c(nc(c1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(cs1)Br
• InChI: InChI=1S/C6H6BrNO2S/c1-2-10-6(9)5-8-4(7)3-11-5/h3H,2H2,1H3
• InChIKey: CFRQYWHXWNRQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-bromo-1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 4-bromo-1,3-thiazole-2-carboxylate
• Synonyms: Ethyl 4-bromothiazole-2-carboxylate

Database IDs

• CAS Number: 959755-96-5; 959755-96-6
• MDL Number: MFCD11044971
• PubChem SID: 162057551
• PubChem CID: 49757955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.144143
• LogD (pH = 7.4): 2.144143
• Log P: 2.144143
• Molar Refractivity: 45.9825 cm^3
• Polarizability: 17.592916 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%