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CAS No.: | 29091-09-6 |
---|---|
Name: | 2,4-Dichloro-3,5-dinitrobenzotrifluoride |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C7HCl2F3N2O4 |
Molecular Weight: | 304.997 |
Synonyms: | Toluene,2,4-dichloro-a,a,a-trifluoro-3,5-dinitro- (8CI); |
EINECS: | 249-420-8 |
Density: | 1.788 g/cm3 |
Melting Point: | 76-78 °C |
Boiling Point: | 314.7 °C at 760 mmHg |
Flash Point: | 144.1 °C |
Appearance: | White to light yellow crystal powder |
Hazard Symbols: | Xi,T |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 91.64000 |
LogP: | 4.87500 |
1,3-dichloro-2-nitro-4-(trifluoromethyl)benzene
2,4-dichloro-3,5-dinitro-benzotrifluoride
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid; disulfuric acid at 55 - 110℃; for 14.58h; | 81.4% |
2,4-dichloro-benzotrifluoride
2,4-dichloro-3,5-dinitro-benzotrifluoride
Conditions | Yield |
---|---|
With sulfuric acid; nitric acid In water at 80℃; for 96h; | 60% |
With sulfuric acid; sulfur trioxide; nitric acid; sodium hydrogencarbonate In water; toluene | 166.6 grams (79%) |
With sulfuric acid; sulfur trioxide; nitric acid |
sulfuric acid
4-chlorobenzotrifluoride
A
4-chloro-3,5-dinitrobenzotrifluoride
B
2,4-dichloro-3,5-dinitro-benzotrifluoride
Conditions | Yield |
---|---|
With sulfur trioxide; nitric acid In water |
2,4-dichloro-3,5-dinitro-benzotrifluoride
2-amino-3-chloro-5-(trifluoromethyl)pyridine
fluazinam
Conditions | Yield |
---|---|
With potassium hydroxide In 2-methyltetrahydrofuran at 20℃; for 4h; Concentration; Temperature; Solvent; | 98% |
Stage #1: 2,4-dichloro-3,5-dinitro-benzotrifluoride; 2-amino-3-chloro-5-(trifluoromethyl)pyridine With methoxybenzene; potassium hydroxide at 55℃; for 6h; Stage #2: With hydrogenchloride at 85℃; pH=3.7; Temperature; Reagent/catalyst; pH-value; | 98.5% |
With edetate disodium; potassium hydroxide In acetonitrile at 0 - 5℃; for 3h; Reagent/catalyst; Temperature; | 97.5% |
2,4-dichloro-3,5-dinitro-benzotrifluoride
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h; | 88% |
2,4-dichloro-3,5-dinitro-benzotrifluoride
2-amino-5-methoxy-thiophenol
2-chloro-3-trifluoromethyl-7-methoxy-1-nitro-10H-phenothiazine
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol for 2h; Smiles rearrangement; Reflux; | 82% |
2,4-dichloro-3,5-dinitro-benzotrifluoride
5,7-dihydroxy-2-phenyl-chromen-4-one
Conditions | Yield |
---|---|
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; | 82% |
2,4-dichloro-3,5-dinitro-benzotrifluoride
2-amino-4,6-dimethylbenzenethiol
C15H10ClF3N2O2S
Conditions | Yield |
---|---|
With sodium hydroxide In ethanol for 2h; Smiles rearrangement; Reflux; | 80% |
2,4-dichloro-3,5-dinitro-benzotrifluoride
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Conditions | Yield |
---|---|
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; | 78% |
2,4-dichloro-3,5-dinitro-benzotrifluoride
7-Hydroxy-3-(4-methoxy-phenyl)-chromen-4-on
Conditions | Yield |
---|---|
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; | 78% |
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The IUPAC name of 2,4-Dichloro-3,5-dinitrobenzotrifluoride is 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene. With the CAS registry number 29091-09-6, it is also named as Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-. And it is white to light yellow crystal powder which is toxic. In addition, 2,4-Dichloro-3,5-dinitrobenzotrifluoride is used as intermediate in pesticide, medicine and organic synthesis.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 169.32; (6)ACD/KOC (pH 5.5): 1370.64; (7)ACD/KOC (pH 7.4): 1370.64; (8)#H bond acceptors: 6; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.547; (12)Molar Refractivity: 54.11 cm3; (13)Molar Volume: 170.5 cm3; (14)Polarizability: 21.45×10-24 cm3; (15)Surface Tension: 47.2 dyne/cm; (16)Enthalpy of Vaporization: 53.37 kJ/mol; (17)Vapour Pressure: 0.000849 mmHg at 25°C; (18)Exact Mass: 303.926547; (19)MonoIsotopic Mass: 303.926547; (20)Topological Polar Surface Area: 91.6; (21)Heavy Atom Count: 18; (22)Complexity: 356.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. 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)c1cc(c(Cl)c([N+]([O-])=O)c1Cl)[N+]([O-])=O;
2. InChI: InChI=1/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H.