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| CAS No.: | 61644-18-6 |
|---|---|
| Name: | Chloromethyl isobutyrate |
| Article Data: | 25 |
| Molecular Structure: | |
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| Formula: | C5H9ClO2 |
| Molecular Weight: | 136.578 |
| Synonyms: | (Isobutyryloxy)methylchloride;Chloromethyl 2-methylpropanoate;Chloromethyl 2-methylpropionate;Chloromethyl isobutyrate;Isobutyric acid chloromethyl ester; |
| EINECS: | -0 |
| Density: | 1.081 g/cm3 |
| Boiling Point: | 124.604 °C at 760 mmHg |
| Flash Point: | 33.736 °C |
| PSA: | 26.30000 |
| LogP: | 1.38190 |
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Specification
This chemical is called Chloromethyl 2-methylpropanoate, and its CAS registry number is 61644-18-6. With the molecular formula of C5H9ClO2, its molecular weight is 136.58.
Other characteristics of the Chloromethyl 2-methylpropanoate can be summarised as followings: (1)ACD/LogP: 1.43; (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: 1.417; (8)Molar Refractivity: 31.796 cm3; (9)Molar Volume: 126.313 cm3; (10)Polarizability: 12.605×10-24cm3; (11)Surface Tension: 28.416 dyne/cm; (12)Density: 1.081 g/cm3; (13)Flash Point: 33.736 °C; (14)Enthalpy of Vaporization: 36.251 kJ/mol; (15)Boiling Point: 124.604 °C at 760 mmHg; (16)Vapour Pressure: 12.647 mmHg at 25°C.
Production method of this chemical: The Chloromethyl 2-methylpropanoate could be obtained by the reactants of isobutyryl chloride and formaldehyde. This reaction needs the reagent of ZnCl2.
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Uses of this chemical: The Chloromethyl 2-methylpropanoate could react with retinoic acid, and obtain the all-trans-retinoyloxymethyl isobutyrate. This reaction needs the reagent of Et3N, and the solvent of dimethylformamide. The yield is 94 %. In addition, this reaction should be taken for 3 hours at the temperature of 70 °C.
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You can still convert the following datas into molecular structure:
1.SMILES: ClCOC(=O)C(C)C
2.InChI: InChI=1/C5H9ClO2/c1-4(2)5(7)8-3-6/h4H,3H2,1-2H3
3.InChIKey: ILUWVORABZTBIU-UHFFFAOYAG