Dimethyl chloromalonate

Dimethyl chloromalonate is an organic compound with the formula C₅H₇ClO₄, and its systematic name is the same with the product name. With the CAS registry number 28868-76-0, it is also named as Propanedioic acid,2-chloro-, 1,3-dimethyl ester. It belongs to the product categories of Pharmaceutical Intermediates; The Malonate Ramification Products; C2 to C5; Carbonyl Compounds; Esters; Ester series. Its EINECS number is 249-275-0. In addition, the molecular weight is 166.56. This chemical should be sealed and stored in a cool and dry place. It is used as an important pharmaceutical intermediate.

Physical properties of Dimethyl chloromalonate are: (1)ACD/LogP: 0.317; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.03; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 35.44; (8)ACD/KOC (pH 7.4): 34.63; (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: 1.431; (14)Molar Refractivity: 33.571 cm³; (15)Molar Volume: 129.795 cm³; (16)Polarizability: 13.308×10^-24cm³; (17)Surface Tension: 35.30 dyne/cm ; (18)Density: 1.283 g/cm³; (19)Flash Point: 106.667 °C; (20)Enthalpy of Vaporization: 45.179 kJ/mol; (21)Boiling Point: 215.441 °C at 760 mmHg; (22)Vapour Pressure: 0.15 mmHg at 25°C.

Uses of Dimethyl chloromalonate: it can be used to produce dichloro-malonic acid dimethyl ester by heating. It will need reagents Mn(III) acetate, LiCl and solvent acetic acid with the reaction time of 94 min. The yield is about 69%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to 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: O=C(OC)C(Cl)C(=O)OC
(2)Std. InChI: InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
(3)Std. InChIKey: LNBQBURECUEBKZ-UHFFFAOYSA-N