DIMETHYL BROMOMALONATE

Dimethyl bromomalonate, with the CAS registry number 868-26-8, is also named as Dimethyl 2-bromomalonate. It belongs to the product categories of Pharmaceutical Intermediates; C2 to C5; Carbonyl Compounds; Esters. Its EINECS number is 212-775-4. This chemical's molecular formula is C₅H₇BrO₄ and molecular weight is 211.01. What's more, its systematic name is Dimethyl bromomalonate. This chemica should be sealed and stored in cool and dry places. Moreover, it should be protected from oxides. 

Physical properties of Dimethyl bromomalonate are: (1)ACD/LogP: 0.552; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.53; (7)ACD/KOC (pH 5.5): 47.54; (8)ACD/KOC (pH 7.4): 46.89; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 36.453 cm³; (15)Molar Volume: 131.592 cm³; (16)Polarizability: 14.451×10^-24cm³; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 1.604 g/cm³; (19)Flash Point: 64.689 °C; (20)Enthalpy of Vaporization: 46.798 kJ/mol; (21)Boiling Point: 231.32 °C at 760 mmHg; (22)Vapour Pressure: 0.06 mmHg at 25°C.

Preparation: this chemical can be prepared by malonic acid dimethyl ester by irradiating. This reaction will need reagent bromine and solvent CCl₄. The yield is about 62%.

Uses of Dimethyl bromomalonate: it can be used to produce anilino-malonic acid dimethyl ester at the temperature of 20 °C. It will need solvent acetonitrile with the reaction time of 2 days. The yield is about 63.2%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to respiratory system. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)OC)C(=O)OC
(2)Std. InChI: InChI=1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
(3)Std. InChIKey: NEMOJKROKMMQBQ-UHFFFAOYSA-N