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| CAS No.: | 120068-79-3 |
|---|---|
| Name: | 5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C11H5Cl2F3N4 |
| Molecular Weight: | 321.089 |
| Synonyms: | 1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3-cyano-5-aminopyrazole;5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyanopyrazole;5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole; |
| Density: | 1.65 g/cm3 |
| Melting Point: | 132-141 °C |
| Boiling Point: | 433 °C at 760 mmHg |
| Flash Point: | 215.6 °C |
| Solubility: | Soluble in methanol, ethanol, acetone, dichloroethane and ethyl acetate |
| Appearance: | solid powder |
| PSA: | 67.63000 |
| LogP: | 4.23298 |
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2-(2, 6-Dichloro-4-trifluoromethylphenylhydrazono)succinonitrile
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| With ammonia In ethanol; water at 0℃; for 0.166667h; | 97% |
| With sodium hydroxide; sodium hydrogencarbonate; sodium carbonate In dichloromethane | |
| With ammonium hydroxide In ethanol at 10 - 15℃; for 10h; pH=>= 11; |
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| With ammonia In ethanol; water | 97% |
- 213457-39-7
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-carboethoxypyrazole
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| With water In 5,5-dimethyl-1,3-cyclohexadiene for 2h; Reagent/catalyst; Reflux; | 96.63% |
- 40497-11-8
ethyl 2,3-dicyanopropanoate
- 24279-39-8
2,6-dichloro-4-(trifluoromethyl)aniline
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| Stage #1: 2,6-dichloro-4-(trifluoromethyl)aniline With nitrosylsulfuric acid; acetic acid at 5 - 50℃; for 11h; Large scale; Stage #2: ethyl 2,3-dicyanopropanoate In water at 10 - 30℃; for 20h; Large scale; | 95% |
| Stage #1: 2,6-dichloro-4-(trifluoromethyl)aniline With nitrosylsulfuric acid; sulfuric acid In hexane at 10 - 30℃; Stage #2: ethyl 2,3-dicyanopropanoate In hexane at 0 - 30℃; for 6h; Solvent; | 95.2% |
| Stage #1: 2,6-dichloro-4-(trifluoromethyl)aniline With hydrogenchloride; sulfuric acid In water; toluene at 30 - 40℃; for 1.5h; Green chemistry; Stage #2: With sodium nitrite In water; toluene at 15 - 20℃; for 1h; Green chemistry; Stage #3: ethyl 2,3-dicyanopropanoate In water; toluene at 10 - 25℃; for 12h; Temperature; Green chemistry; | 90% |
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| With urea In ethanol at 25 - 35℃; pH=12 - 13; Large scale; | 90.85% |
- 61760-68-7
2,3-dicyanopropionic acid methyl ester
- 24279-39-8
2,6-dichloro-4-(trifluoromethyl)aniline
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| Stage #1: 2,6-dichloro-4-(trifluoromethyl)aniline With hydrogenchloride; sulfuric acid In water; toluene at 30 - 50℃; for 1h; Green chemistry; Stage #2: With sodium nitrite In water; toluene at 15 - 20℃; for 4h; Green chemistry; Stage #3: 2,3-dicyanopropionic acid methyl ester In water; toluene at 10 - 25℃; for 12.5h; Green chemistry; | 85% |
- 1071-98-3
2-butynedinitrile
- 86398-94-9
2,6-dichloro-4-(trifluoromethyl)phenyl hydrazine
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| In chloroform at 20 - 50℃; for 3.5h; | 81% |
- 40497-11-8
ethyl 2,3-dicyanopropanoate
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| for 2h; | 74.7% |
| Stage #1: ethyl 2,3-dicyanopropanoate; C7H2Cl2F3N2(1+)*Cl(1-) for 2h; Stage #2: With ammonium hydroxide at 20℃; for 2h; pH=9 - 10; | 48.8% |
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chloromaleo(fumaro)nitrile
- 86398-94-9
2,6-dichloro-4-(trifluoromethyl)phenyl hydrazine
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| With 2,6-dimethylpyridine In methanol at 20 - 25℃; | 71% |
- 288066-46-6
N'-(2,6-dichloro-4-trifluoromethylphenyl)-chloroacetohydrazonoyl chloride
- 120068-79-3
5-amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
| Conditions | Yield |
|---|---|
| In ethanol; water | 53% |
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Specification
The IUPAC name of 1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]- is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile. With the CAS registry number 120068-79-3, it is also named as 5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole. The pure product is white crystalline solid and the industrial product is light brown solid which is soluble in methanol, ethanol, acetone, dichloroethane and ethyl acetate. In addition, this chemical is used as fipronil insecticide intermediates.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 140.96; (6)ACD/BCF (pH 7.4): 140.96; (7)ACD/KOC (pH 5.5): 1202.09; (8)ACD/KOC (pH 7.4): 1202.09; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 68.32 cm3; (14)Molar Volume: 194.4 cm3; (15)Polarizability: 27.08×10-24 cm3; (16)Surface Tension: 47.5 dyne/cm; (17)Enthalpy of Vaporization: 68.88 kJ/mol; (18)Vapour Pressure: 1.06E-07 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 319.984336; (22)MonoIsotopic Mass: 319.984336; (23)Topological Polar Surface Area: 67.6; (24)Heavy Atom Count: 20; (25)Complexity: 398.
Preparation of 1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-: It can be obtained by 2,6-dichloro-4-trifluoromethyl aniline which is diazotizated to get diazonium salt. The diazonium salt condensates with ethyl dicyanopropionate and then through ring formation to obtained the product.
People can use the following data to convert to the molecule structure.
1. SMILES: FC(F)(F)c2cc(Cl)c(n1nc(C#N)cc1N)c(Cl)c2;
2. InChI: InChI=1/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2.