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Malonic acid, (trifluoromethyl)-, dimethyl ester
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Name

Malonic acid, (trifluoromethyl)-, dimethyl ester

 EINECS N/A
CAS No. 5838-00-6 Density 1.322 g/cm3
PSA 52.60000 LogP 0.51090
Solubility N/A Melting Point N/A
Formula C6H7F3O4 Boiling Point 172.7 °C at 760 mmHg
Molecular Weight 200.114 Flash Point 57.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 5838-00-6 (dimethyl 2-(trifluoromethyl)propanedioate) Hazard Symbols N/A
Synonyms

Malonicacid, (trifluoromethyl)-, dimethyl ester (7CI,8CI);Propanedioic acid,(trifluoromethyl)-, dimethyl ester (9CI);(Trifluoromethyl)propanedioic aciddimethyl ester;2-(Trifluoromethyl)malonic acid dimethyl ester;Dimethyl(trifluoromethyl)malonate;

Article Data 7

Malonic acid, (trifluoromethyl)-, dimethyl ester Synthetic route

67-56-1

methanol

360-54-3

methyl 2-(trifluoromethyl)-3,3,3-trifluoropropionate

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

Conditions
ConditionsYield
With triethylamine
67-56-1

methanol

382-26-3

1,1,1,3,3-pentafluoro-3-methoxy-2-trifluoromethylpropane

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

Conditions
ConditionsYield
With sulfuric acid; triethylamine 1.) DMF, from 10 to 20 deg C, 2.) ether, RT, overnight; Yield given. Multistep reaction;
Stage #1: methanol; 1,1,1,3,3-pentafluoro-3-methoxy-2-trifluoromethylpropane With triethylamine In N,N-dimethyl-formamide at 0℃; for 1.5h;
Stage #2: With sulfuric acid at 20℃; for 16h;
63616-70-6

Dimethyl-trifluormethyl-brommalonat

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

Conditions
ConditionsYield
With Ra-Ni
19607-08-0

methyl 2-methoxycarbonyl-3,3-di(methylsulfanyl)acrylate

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: BrF3
2: Ra-Ni
View Scheme
300-57-2

allylbenzene

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

1440140-61-3

(E)-dimethyl 2-cinnamyl-2-(trifluoromethyl)malonate

Conditions
ConditionsYield
With 2,6-dimethoxy-p-quinone; palladium diacetate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 20℃; for 12h; Reagent/catalyst; Temperature; Inert atmosphere; Schlenk technique;100%
3333-20-8

1-allyl-3-methylbenzene

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

1455396-82-3

(E)-dimethyl 2-(3-(m-tolyl)allyl)-2-(trifluoromethyl)malonate

Conditions
ConditionsYield
With 2,6-dimethoxy-p-quinone; palladium diacetate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 20℃; for 12h; Inert atmosphere; Schlenk technique;98%
5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

74-88-4

methyl iodide

86311-85-5

dimethyl methyl(trifluoromethyl)malonate

Conditions
ConditionsYield
With cesium fluoride In diethylene glycol dimethyl ether at 20℃; for 16h; Inert atmosphere;97%
With cesium fluoride In diethylene glycol dimethyl ether Ambient temperature;60%
With cesium fluoride In diethylene glycol dimethyl ether60%
With cesium fluoride In diethylene glycol dimethyl ether at 20℃; for 16h;
5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

496789-06-1

(E)-p-methoxycinnamyl methyl carbonate

1440140-65-7

(E)-dimethyl 2-(3-(4-methoxyphenyl)allyl)-2-(trifluoromethyl)malonate

Conditions
ConditionsYield
With bis(dibenzylideneacetone)-palladium(0); XPhos In tetrahydrofuran at 20℃; for 12h; Tsuji-Trost Allylation; Inert atmosphere;97%
1587-04-8

1-methyl-2-(2-propenyl)-benzene

5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

1455396-85-6

(E)-dimethyl 2-(3-(o-tolyl)allyl)-2-(trifluoromethyl)malonate

Conditions
ConditionsYield
With 2,6-dimethoxy-p-quinone; palladium diacetate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 20℃; for 12h; Inert atmosphere; Schlenk technique;97%
5838-00-6

methyl dimethyl 2-(trifluoromethyl)propanedioate

1417512-06-1

1-allyl-4-(trifluoromethoxy)benzene

1455396-96-9

(E)-dimethyl 2-(3-(4-(trifluoromethoxy)phenyl)allyl)-2-(trifluoromethyl)malonate

Conditions
ConditionsYield
With 2,6-dimethoxy-p-quinone; palladium diacetate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 20℃; for 12h; Inert atmosphere; Schlenk technique;97%

Malonic acid, (trifluoromethyl)-, dimethyl ester Specification

This chemical is called Malonic acid, (trifluoromethyl)-, dimethyl ester, and it can also be named as Dimethyl(trifluoromethyl)malonate. With the molecular formula of C6H7F3O4, its molecular weight is 200.11. The CAS registry number of this chemical is 5838-00-6.

Other characteristics of the Malonic acid, (trifluoromethyl)-, dimethyl ester can be summarised as followings: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 52.6 Å2; (7)Index of Refraction: 1.365; (8)Molar Refractivity: 33.81 cm3; (9)Molar Volume: 151.3 cm3; (10)Polarizability: 13.4×10-24cm3; (11)Surface Tension: 25.8 dyne/cm; (12)Density: 1.322 g/cm3; (13)Flash Point: 57.2 °C; (14)Enthalpy of Vaporization: 40.91 kJ/mol; (15)Boiling Point: 172.7 °C at 760 mmHg; (16)Vapour Pressure: 1.31 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OC)C(C(=O)OC)C(F)(F)F
2.InChI: InChI=1/C6H7F3O4/c1-12-4(10)3(5(11)13-2)6(7,8)9/h3H,1-2H3
3.InChIKey: ICCFDUWNCARZAE-UHFFFAOYAO

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1212, 1970.
mouse LD50 oral 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 1212, 1970.

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