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

• ChemBase ID: 64418
• Molecular Formular: C5H3BrClNO2S
• Molecular Mass: 256.50482
• Monoisotopic Mass: 254.87563902
• SMILES: c1(c(sc(n1)Br)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1Cl)Br
• InChI: InChI=1S/C5H3BrClNO2S/c1-10-4(9)2-3(7)11-5(6)8-2/h1H3
• InChIKey: LUGAGMHCJHFNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-bromo-5-chlorothiazole-4-carboxylate; 2-Bromo-5-chloro-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-bromo-5-chloro-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 1053655-63-2
• MDL Number: MFCD08704624
• PubChem SID: 162030157
• PubChem CID: 37818501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6554737
• LogD (pH = 7.4): 2.6554737
• Log P: 2.6554737
• Molar Refractivity: 44.5092 cm^3
• Polarizability: 17.93352 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%