ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 286838
• Molecular Formular: C5H5BrN2O2S
• Molecular Mass: 237.0744
• Monoisotopic Mass: 235.92551041
• SMILES: O=C(c1c(Br)snn1)OCC
• Canonical SMILES: CCOC(=O)c1nnsc1Br
• InChI: InChI=1S/C5H5BrN2O2S/c1-2-10-5(9)3-4(6)11-8-7-3/h2H2,1H3
• InChIKey: MBEUYMRLYKXBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate
• Synonyms: 5-Bromo-1,2,3-thiadiazole-4-carboxylic acid ethyl ester; Ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate; Ethyl 5-bromo-1,2,3-thiadiazole-4-carboxylate; 5-溴-1,2,3-噻二唑-4-甲酸乙酯

Database IDs

• CAS Number: 6439-91-4
• MDL Number: MFCD02324685
• PubChem SID: 180672369
• PubChem CID: 11020903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0428672
• LogD (pH = 7.4): 2.0428672
• Log P: 2.0428672
• Molar Refractivity: 43.5406 cm^3
• Polarizability: 16.86131 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%