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| CAS No.: | 5838-00-6 |
|---|---|
| Name: | dimethyl 2-(trifluoromethyl)propanedioate |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C6H7F3O4 |
| Molecular Weight: | 200.114 |
| 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; |
| Density: | 1.322 g/cm3 |
| Boiling Point: | 172.7 °C at 760 mmHg |
| Flash Point: | 57.2 °C |
| PSA: | 52.60000 |
| LogP: | 0.51090 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 67-56-1
methanol
- 360-54-3
methyl 2-(trifluoromethyl)-3,3,3-trifluoropropionate
- 5838-00-6
methyl dimethyl 2-(trifluoromethyl)propanedioate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With Ra-Ni |
- 19607-08-0
methyl 2-methoxycarbonyl-3,3-di(methylsulfanyl)acrylate
- 5838-00-6
methyl dimethyl 2-(trifluoromethyl)propanedioate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 ether | 60% |
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With 2,6-dimethoxy-p-quinone; palladium diacetate; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 20℃; for 12h; Inert atmosphere; Schlenk technique; | 97% |
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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. |