CHLOROMETHYL BUTYRATE

This chemical has the systematic name Chloromethyl butyrate. With the CAS registry number 33657-49-7, it is also known as butanoic acid, chloromethyl ester. Its molecular formula is C₅H₉ClO₂ and its molecular weight is 136.58. However, this chemical should be kept cool and dry.

Other characteristics of the Chloromethyl butyrate can be summarised as followings: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 1.47; (5)ACD/BCF (pH 5.5): 7.74; (6)ACD/BCF (pH 7.4): 7.74; (7)ACD/KOC (pH 5.5): 150.59; (8)ACD/KOC (pH 7.4): 150.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 31.83 cm³; (15)Molar Volume: 125.9 cm³; (16)Polarizability: 12.62×10^-24cm³; (17)Surface Tension: 29.8 dyne/cm; (18)Density: 1.084 g/cm³; (19)Flash Point: 38.9 °C; (20)Enthalpy of Vaporization: 36.92 kJ/mol; (21)Boiling Point: 131.6 °C at 760 mmHg; (22)Vapour Pressure: 9.19 mmHg at 25°C.

Production method of the Chloromethyl butyrate: It could be obtained by the reactants of formaldehyde and butyryl chloride. This reaction needs the catalyst of zinc chloride, and its yield is 63 %.

Uses of the Chloromethyl butyrate: It could react with 5-fluoro-1H-pyrimidine-2,4-dione to obtain the 1-butyryloxymethyl-5-fluoro-1H-pyrimidine-2,4-dione. This reaction needs the reagent of triethylamine, and the solvent of pyridine. The yield is 86.9 %.

When you are using this chemical, please be cautious about it as the following: This chemical causes burns. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure: 
1.SMILES: ClCOC(=O)CCC
2.InChI: InChI=1/C5H9ClO2/c1-2-3-5(7)8-4-6/h2-4H2,1H3
3.InChIKey: BDPZFQLKFUONAG-UHFFFAOYAJ