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2,4-Dichloro-3,5-dinitrobenzotrifluoride
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Name

2,4-Dichloro-3,5-dinitrobenzotrifluoride

 EINECS 249-420-8
CAS No. 29091-09-6 Density 1.788 g/cm3
PSA 91.64000 LogP 4.87500
Solubility N/A Melting Point 76-78 °C
Formula C7HCl2F3N2O4 Boiling Point 314.7 °C at 760 mmHg
Molecular Weight 304.997 Flash Point 144.1 °C
Transport Information N/A Appearance White to light yellow crystal powder
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 29091-09-6 (2,4-Dichloro-3,5-dinitrobenzotrifluoride) Hazard Symbols IrritantXi,ToxicT
Synonyms

Toluene,2,4-dichloro-a,a,a-trifluoro-3,5-dinitro- (8CI);

Article Data 9

2,4-Dichloro-3,5-dinitrobenzotrifluoride Synthetic route

203915-49-5

1,3-dichloro-2-nitro-4-(trifluoromethyl)benzene

29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

Conditions
ConditionsYield
With sulfuric acid; nitric acid; disulfuric acid at 55 - 110℃; for 14.58h;81.4%
320-60-5

2,4-dichloro-benzotrifluoride

29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

Conditions
ConditionsYield
With sulfuric acid; nitric acid In water at 80℃; for 96h;60%
With sulfuric acid; sulfur trioxide; nitric acid; sodium hydrogencarbonate In water; toluene166.6 grams (79%)
With sulfuric acid; sulfur trioxide; nitric acid
7664-93-9

sulfuric acid

98-56-6

4-chlorobenzotrifluoride

A

393-75-9

4-chloro-3,5-dinitrobenzotrifluoride

B

29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

Conditions
ConditionsYield
With sulfur trioxide; nitric acid In water
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

79456-26-1

2-amino-3-chloro-5-(trifluoromethyl)pyridine

79622-59-6

fluazinam

Conditions
ConditionsYield
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%
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

C15H9F3N2O2

2-(benzo[d][1,3]dioxol-5-yl)-1-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazole

Conditions
ConditionsYield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;88%
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

6274-29-9

2-amino-5-methoxy-thiophenol

1313243-73-0

2-chloro-3-trifluoromethyl-7-methoxy-1-nitro-10H-phenothiazine

Conditions
ConditionsYield
With sodium hydroxide In ethanol for 2h; Smiles rearrangement; Reflux;82%
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

480-40-0

5,7-dihydroxy-2-phenyl-chromen-4-one

7-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)-5-hydroxy-2-phenyl-4H-chromen-4-one

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃;82%
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

100601-32-9

2-amino-4,6-dimethylbenzenethiol

1241941-68-3

C15H10ClF3N2O2S

Conditions
ConditionsYield
With sodium hydroxide In ethanol for 2h; Smiles rearrangement; Reflux;80%
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

520-36-5

5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

7-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)-2-(4-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)phenyl)-5-hydroxy-4H-chromen-4-one

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃;78%
29091-09-6

2,4-dichloro-3,5-dinitro-benzotrifluoride

485-72-3

7-Hydroxy-3-(4-methoxy-phenyl)-chromen-4-on

7-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)-3-(4-methoxyphenyl)-4H-chromen-4-one

Conditions
ConditionsYield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃;78%

2,4-Dichloro-3,5-dinitrobenzotrifluoride Specification

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.

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