METHYL 4-BROMOCROTONATE

The 2-Butenoic acid, 4-bromo-, methyl ester, (2E)-, with the CAS registry number 6000-00-6, is also known as Methyl (2E)-4-bromo-2-butenoate. Its EINECS number is 214-251-0. This chemical's molecular formula is C₅H₇BrO₂ and molecular weight is 179.01. What's more, its systematic name is methyl (2E)-4-bromobut-2-enoate.

Physical properties of 2-Butenoic acid, 4-bromo-, methyl ester, (2E)- are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å²; (7)Index of Refraction: 1.484; (8)Molar Refractivity: 34.77 cm³; (9)Molar Volume: 121.3 cm³; (10)Polarizability: 13.78×10^-24cm³; (11)Surface Tension: 35 dyne/cm; (12)Density: 1.475 g/cm³; (13)Flash Point: 67.4 °C; (14)Enthalpy of Vaporization: 43.47 kJ/mol; (15)Boiling Point: 198.5 °C at 760 mmHg; (16)Vapour Pressure: 0.358 mmHg at 25°C.

Preparation of 2-Butenoic acid, 4-bromo-, methyl ester, (2E)-: this chemical can be prepared by but-2-enoic acid methyl ester. This reaction will need reagent N-bromosuccinimide and solvent CCl₄. The yield is about 74%.

Uses of 2-Butenoic acid, 4-bromo-, methyl ester, (2E)-: it can be used to produce 4-bromo-trans-crotonic acid at the temperature of 80 °C. It will need reagent bis(tributyltin) oxide and solvent toluene with the reaction time of 10 hours. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to respiratory system and skin. It has the risk of serious damage to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC/C=C/C(=O)OC
(2)InChI: InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
(3)InChIKey: RWIKCBHOVNDESJ-NSCUHMNNSA-N