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Cas Database |
| Name |
3-Nitro-5-(trifluoromethyl)pyridin-2-ol |
EINECS | 692-913-1 |
| CAS No. | 33252-64-1 | Density | 1.646 g/cm3 |
| PSA | 78.94000 | LogP | 2.23740 |
| Solubility | N/A | Melting Point |
189 °C |
| Formula | C6H3F3N2O3 | Boiling Point | 292.891 °C at 760 mmHg |
| Molecular Weight | 208.097 | Flash Point | 130.936 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 22-26-36/37/39 | Risk Codes | 20/21/22-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
3-Nitro-5-(trifluoromethyl)-2-pyridinol;3-Nitro-5-(trifluoromethyl)-2-pyridone;2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine;2(1H)-Pyridone,3-nitro-5-(trifluoromethyl)- (8CI); |
Article Data | 9 |
3-Nitro-5-(trifluoromethyl)pyridin-2-ol Synthetic route
- 53359-69-6
5-(Trifluoromethyl)-3-nitro-2-aminopyridine
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
| Conditions | Yield |
|---|---|
| With sulfuric acid; sodium nitrite In water at 0 - 20℃; Inert atmosphere; | 73% |
- 33252-63-0
2-hydroxy-5-(trifluoromethyl)pyridine
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
| Conditions | Yield |
|---|---|
| Stage #1: 2-hydroxy-5-(trifluoromethyl)pyridine With sulfuric acid; nitric acid at 0 - 65℃; for 25h; Stage #2: With sodium hydroxide In water at 20℃; | 58% |
| With sulfuric acid; nitric acid at 80 - 85℃; | 28% |
| With sulfuric acid; potassium nitrate at 0 - 65℃; for 4h; | |
| With sulfuric acid; nitric acid In water at 80℃; for 1h; | |
| With sulfuric acid; nitric acid In water at 60℃; for 18h; |
- 74784-70-6
2-amino-5-trifluoromethylpyridine
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: nitric acid; sulfuric acid / 0 - 20 °C / Inert atmosphere 2: sulfuric acid; sodium nitrite / water / 0 - 20 °C / Inert atmosphere View Scheme |
- 56-93-9
benzyltrimethylammonium chloride
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
- 72587-15-6
2-chloro-3-nitro-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| With trichlorophosphate In acetonitrile for 3h; Heating; | 92% |
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
- 72587-15-6
2-chloro-3-nitro-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| With quinoline; trichlorophosphate at 50 - 120℃; for 1.5h; Inert atmosphere; | 88% |
| With quinoline; trichlorophosphate for 18h; Heating / reflux; | 87% |
| With trichlorophosphate In DMF (N,N-dimethyl-formamide) at 110℃; for 0.5h; | 86% |
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
- 74-88-4
methyl iodide
- 1573056-08-2
1-methyl-3-nitro-5-(trifluoromethyl)pyridin-2(1H)-one
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 3h; | 70% |
| With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 16h; | |
| With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 1.5h; |
- 10026-13-8, 874483-75-7
phosphorus pentachloride
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
- 72587-15-6
2-chloro-3-nitro-5-(trifluoromethyl)pyridine
| Conditions | Yield |
|---|---|
| With trichlorophosphate | 52% |
| With trichlorophosphate | 52% |
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 66 percent / PCl5, POCl3 / 80 °C 2: 1.) NaH / 1.) DME, RT, 1 h, 2.) DME, RT, 18 h 3: 73 percent / Fe, glacial AcOH / 2 h / Heating 4: 43 percent / H2 / 10percent Pd/C / acetic acid / 3 h / 2280 Torr View Scheme |
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
- 136888-31-8
3-benzyloxycarbonyl-6-trifluoromethyl-4-azaoxindole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 66 percent / PCl5, POCl3 / 80 °C 2: 1.) NaH / 1.) DME, RT, 1 h, 2.) DME, RT, 18 h 3: 73 percent / Fe, glacial AcOH / 2 h / Heating View Scheme |
- 33252-64-1
3-nitro-5-trifluoromethylpyridin-2-ol
- 136888-30-7
2-bis(benzyloxycarbonyl)methyl-3-nitro-5-trifluoromethylpyridine
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 66 percent / PCl5, POCl3 / 80 °C 2: 1.) NaH / 1.) DME, RT, 1 h, 2.) DME, RT, 18 h View Scheme |
3-Nitro-5-(trifluoromethyl)pyridin-2-ol Specification
The 3-Nitro-5-(trifluoromethyl)pyridin-2-ol is an organic compound with the formula C6H3F3N2O3. The IUPAC name of this chemical is 3-nitro-5-(trifluoromethyl)-1H-pyridin-2-one. With the CAS registry number 33252-64-1, it is also named as 2-pyridinol, 5-nitro-3-(trifluoromethyl)-. The product's category is Pyridines. Additionally, this chemical should be stored at room temperature.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.62; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.14; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.13 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 37.31 cm3; (15)Molar Volume: 129.1 cm3; (16)Surface Tension: 39.8 dyne/cm; (17)Enthalpy of Vaporization: 49.27 kJ/mol; (18)Vapour Pressure: 0.0165 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 208.009577; (21)MonoIsotopic Mass: 208.009577; (22)Topological Polar Surface Area: 74.9; (23)Heavy Atom Count: 14; (24)Complexity: 350.
Uses of 3-Nitro-5-(trifluoromethyl)pyridin-2-ol: It is used to produce 2-chloro-3-nitro-5-trifluoromethylpyridine. This reaction needs reagents PCl5 and POCl3 at temperature of 80 °C. The yield is 66%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)C\1=C\C(=C/NC/1=O)[N+]([O-])=O
2. InChI:InChI=1/C6H3F3N2O3/c7-6(8,9)4-1-3(11(13)14)2-10-5(4)12/h1-2H,(H,10,12)
3. InChIKey:BHUILUYFGJBXHQ-UHFFFAOYAP
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