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Cas Database |
| Name |
2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid |
EINECS | 206-577-7 |
| CAS No. | 35480-52-5 | Density | 1.474 g/cm3 |
| PSA | 55.76000 | LogP | 3.26700 |
| Solubility | N/A | Melting Point |
119-121 °C |
| Formula | C11H8F6O4 | Boiling Point | 320.9 °C at 760 mmHg |
| Molecular Weight | 318.173 | Flash Point | 147.9 °C |
| Transport Information | N/A | Appearance | White crystal powder |
| Safety | 26-36-36/37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2,5-Bis(2,2,2-trifluoroethoxy)benzoicacid; |
Article Data | 12 |
2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid Synthetic route
- 75-89-8
2,2,2-trifluoroethanol
- 21739-92-4
5-bromo-2-chlorobenzoic acid
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| With C10H12N2O8(4-)*Cu(2+)*2H4N(1+) In N,N-dimethyl-formamide at 20℃; for 4h; Reagent/catalyst; | 93.5% |
| With potassium tert-butylate; copper(I) bromide In tetrahydrofuran; water | 45% |
- 35480-31-0
methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water for 20h; Reflux; | 92% |
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hypochlorite; sodium hydroxide In water at 95℃; for 9h; Sealed tube; | 89% |
| With sodium hypochlorite In 1,4-dioxane at 35℃; for 3h; |
- 1023951-32-7
2,5-bis(2,2,2-trifluroethoxy)toluene
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2,5-bis(2,2,2-trifluroethoxy)toluene With pyridine; sodium hydroxide; copper(II) sulfate In water at 18 - 81℃; for 1h; Stage #2: With sodium permanganate In water at 81 - 93℃; for 7.75h; Stage #3: With hydrogenchloride In water pH=1 - 2; Product distribution / selectivity; | 81.6% |
| Stage #1: 2,5-bis(2,2,2-trifluroethoxy)toluene With pyridine; sodium hydroxide; potassium permanganate In water at 85 - 100℃; for 1h; pH=11 - 12; Stage #2: With hydrogenchloride In water pH=1 - 2; Product distribution / selectivity; | 75.2% |
- 75-89-8
2,2,2-trifluoroethanol
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2,2,2-trifluoroethanol With sodium t-butanolate In DMF (N,N-dimethyl-formamide) at 0 - 25℃; for 1h; Stage #2: 5-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid; copper(I) bromide In DMF (N,N-dimethyl-formamide) at 100℃; for 10h; | 75.3% |
- 106-37-6
1.4-dibromobenzene
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium / 1,4-dioxane 1.2: 6 h / 110 °C / Autoclave 2.1: aluminum (III) chloride / dichloromethane / 6 h / 0 - 20 °C 3.1: sodium hydroxide; sodium hypochlorite / water / 9 h / 95 °C / Sealed tube View Scheme | |
| Multi-step reaction with 3 steps 1: sodium t-butanolate / N,N-dimethyl-formamide / 4 h / 20 °C / Autoclave; Large scale 2: aluminum (III) chloride / dichloromethane / 0.67 h / 20 °C 3: sodium hypochlorite / 1,4-dioxane / 3 h / 35 °C View Scheme |
- 2150-46-1
Methyl 2,5-dihydroxybenzoate
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 31 h / Reflux 2: sodium hydroxide / water / 20 h / Reflux View Scheme |
- 67-56-1
methanol
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
- 35480-31-0
methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
| Conditions | Yield |
|---|---|
| With thionyl chloride at 80℃; for 2h; | 98% |
| With thionyl chloride Heating; |
- 50-00-0
formaldehyd
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
- 108-59-8
malonic acid dimethyl ester
| Conditions | Yield |
|---|---|
| With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; sodium acetate at 160℃; for 12h; Inert atmosphere; Schlenk technique; regioselective reaction; | 71% |
- 35480-52-5
2,5-di-(2,2,2-trifluoroethoxy)benzoic acid
- 50778-59-1
2,5-bis(2,2,2-trifluoroethoxy)benzoic acid chloride
| Conditions | Yield |
|---|---|
| In benzene | |
| With oxalyl dichloride In dichloromethane at 20℃; for 21h; Inert atmosphere; | |
| In N-methyl-acetamide; water; benzene |
2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid Specification
The Benzoic acid,2,5-bis(2,2,2-trifluoroethoxy)-, with its cas register number 35480-52-5, has its IUPAC Name which is 2,5-bis(1,1,2-trifluoroethoxy)benzoic acid. And it could also known to us as 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid. This chemical is a kind of white crystal powder.
The physical properties of this chemical could be summarized as: (1)ACD/LogP: 3.48; (2)ACD/LogD (pH 5.5): 3.48; (3)ACD/LogD (pH 7.4): 3.48; (4)ACD/BCF (pH 5.5): 259.13; (5)ACD/BCF (pH 7.4): 259.13; (6)ACD/KOC (pH 5.5): 1858.67; (7)ACD/KOC (pH 7.4): 1858.67; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07; (11)Index of Refraction: 1.286; (12)Molar Refractivity: 26.28 cm3; (13)Molar Volume: 146.4 cm3; (14)Polarizability: 10.42 ×10-24 cm3; (15)Surface Tension: 14.9 dyne/cm; (16)Density: 1.447 g/cm3; (17)Flash Point: 7.8 °C; (18)Enthalpy of Vaporization: 30.01 kJ/mol; (19)Boiling Point: 57.3 °C at 760 mmHg; (20)Vapour Pressure: 218 mmHg at 25°C.
The usage of this chemical is below: It is widely applied in many ways, such as in organic synthesis, pharmaceutic synthesis intermediate, and in composing flecainide. And its product category belongs to intermediate of flecainide acetate.
When you are using this chemical, you should be very cautious. Being a kind of irritant chemical, it is irritating to eyes, respiratory system and skin, and may cause inflammation to the skin or other mucous membranes. When you are contacting with it, wear suitable protective clothing, gloves and eye/face protection. And if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Additionally, you could convert the following datas information into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1OC(CF)(F)F)C(=O)O)OC(CF)(F)F
(2)InChI: InChI=1S/C11H8F6O4/c12-4-10(14,15)20-6-1-2-8(7(3-6)9(18)19)21-11(16,17)5-13/h1-3H,4-5H2,(H,18,19)
(3)InChIKey: APIBULDBDGISID-UHFFFAOYSA-N
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