ethyl (2Z)-4-bromo-3-ethoxybut-2-enoate

• ChemBase ID: 101568
• Molecular Formular: C8H13BrO3
• Molecular Mass: 237.09102
• Monoisotopic Mass: 236.00480628
• SMILES: C(=C(\OCC)/CBr)\C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C(\OCC)/CBr
• InChI: InChI=1S/C8H13BrO3/c1-3-11-7(6-9)5-8(10)12-4-2/h5H,3-4,6H2,1-2H3/b7-5-
• InChIKey: FYYMWILFRUUBCX-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-4-bromo-3-ethoxybut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-4-bromo-3-ethoxybut-2-enoate
• Synonyms: ethyl 4-bromo-3-ethoxybut-2-enoate; 4-Bromo-3-ethoxy-2-butenoic acid ethyl ester; Ethyl 4-bromo-3-ethoxy-2-butenoate; 4-溴-3-乙氧基-2-丁烯酸乙酯

Database IDs

• CAS Number: 1116-50-3
• MDL Number: MFCD00051757
• Beilstein Number: 2042896
• PubChem SID: 162086804
• PubChem CID: 5708790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.713722
• LogD (pH = 7.4): 1.713722
• Log P: 1.713722
• Molar Refractivity: 51.6839 cm^3
• Polarizability: 19.540844 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/1mm
• Refractive Index: 1.4960

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: TECH; tech. 90%, stab. with sodium carbonate