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

Name
2,4-Dichloro-3,5-dinitrobenzotrifluoride
EINECS 249-420-8
CAS No. 29091-09-6
Article Data9
CAS DataBase
Density 1.788 g/cm³
Solubility
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
Appearance White to light yellow crystal powder
Safety 26-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xi,T
Synonyms Toluene,2,4-dichloro-a,a,a-trifluoro-3,5-dinitro- (8CI);
PSA 91.64000
LogP 4.87500

Synthetic route

: 203915-49-5
1,3-dichloro-2-nitro-4-(trifluoromethyl)benzene

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

Conditions

Conditions	Yield
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

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

: 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

Conditions	Yield
With sulfur trioxide; nitric acid In water

...Expand

: 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

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%

: 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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 486-66-8
daidzein

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

Conditions

Conditions	Yield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃;	77%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 10444-89-0
2-amino-5-trifluoromethyl-1,3,4-thiadiazole

: (3-Chloro-2,6-dinitro-4-trifluoromethyl-phenyl)-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-amine

Conditions

Conditions	Yield
With potassium hydroxide In tetrahydrofuran for 20h; Ambient temperature;	75%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 446-72-0
5,7-Dihydroxy-3-(4-hydroxy-phenyl)-chromen-4-on

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

Conditions

Conditions	Yield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃;	73%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 480-41-1
5,7-Dihydroxy-2-(4-hydroxy-phenyl)-chroman-4-on

: 7-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)-2-(4-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)phenyl)-5-hydroxychroman-4-one

Conditions

Conditions	Yield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃;	72%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 2-(benzi[1,3]dioxol-5-yl)-6-bromo-1H-benzimidazole

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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	60%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methyl-1H-benzo[d]imidazole

: 1-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-methyl-1H-benzo[d]imidazole

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	58%

: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 1-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-benzo[d]imidazole

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	48%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C15H11BrN2O2

: 5-bromo-1-(3-chloro-2,6-dinitro-4-(trifluoromethyl)-phenyl)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1H-benzo[d]imidazole

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	46%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C14H9FN2O2

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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	43%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C14H9ClN2O2

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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	38%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 2562-69-8
2-benzo[1,3]dioxol-5-yl-1H-benzoimidazole

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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	33%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C16H11F3N2O2

: 1-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(trifluoromethyl)-1Hbenzo[d]imidazole

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	32%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C15H12N2O2

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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	31%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C15H12N2O3

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

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	31%

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: C16H14N2O3

: 1-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl)-2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-methoxy-1H-benzo[d]imidazole

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile at 90 - 100℃; for 12h;	30%

: 110-91-8
morpholine

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 128-04-1
sodium dimethyldithiocarbamate

: 63417-98-1
4-morpholin-4-yl-5-nitro-7-trifluoromethyl-benzo[1,3]dithiol-2-one

Conditions

Conditions	Yield
(i) CHCl3, (ii) /BRN= 3569024/, DMSO; Multistep reaction;

...Expand

: 107-09-5
2-bromoethylamine

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 29090-93-5
N3-(2-Bromo-ethyl)-2,4-dinitro-6-trifluoromethyl-benzene-1,3-diamine

Conditions

Conditions	Yield
(i), (ii) NH3; Multistep reaction;

: 4078-22-2
3-aziridin-1-yl-propionic acid ethyl ester

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 41104-21-6
3-[(3-Chloro-2,6-dinitro-4-trifluoromethyl-phenyl)-(2-chloro-ethyl)-amino]-propionic acid ethyl ester

: 33966-50-6
SEC-BUTYLAMINE

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 29091-04-1
N3-sec-Butyl-2,4-dinitro-6-trifluoromethyl-benzene-1,3-diamine

Conditions

Conditions	Yield
(i), (ii) NH3; Multistep reaction;

: 33966-50-6
SEC-BUTYLAMINE

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 29091-08-5
N1-sec-Butyl-2,4-dinitro-6-trifluoromethyl-benzene-1,3-diamine

Conditions

Conditions	Yield
(i) NH3, (ii) /BRN= 1361345/; Multistep reaction;

: 2439-56-7
N-methylcyclopentylamine

: 29091-09-6
2,4-dichloro-3,5-dinitro-benzotrifluoride

: 29091-37-0
N3-Cyclopentyl-N3-methyl-2,4-dinitro-6-trifluoromethyl-benzene-1,3-diamine

Conditions

Conditions	Yield
(i), (ii) NH3; Multistep reaction;

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.

Product Name

2,4-Dichloro-3,5-dinitrobenzotrifluoride

Synthetic route

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

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