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2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine
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Name

2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine

 EINECS N/A
CAS No. 230615-59-5 Density 1.605 g/cm3
PSA 111.95000 LogP 3.46270
Solubility N/A Melting Point N/A
Formula C13H10F3N3O5 Boiling Point 520.407 °C at 760 mmHg
Molecular Weight 345.235 Flash Point 268.533 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 230615-59-5 (2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine) Hazard Symbols N/A
Synonyms

1,5-Methano-1H-3-benzazepine,2,3,4,5-tetrahydro-7,8-dinitro-3-(trifluoroacetyl)- (9CI);

Article Data 6

2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine Synthetic route

230615-51-7

1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

Conditions
ConditionsYield
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at 0 - 30℃; Product distribution / selectivity;68.9%
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at 0 - 15℃; Product distribution / selectivity;
With sulfuric acid; nitric acid In dichloromethane at 0 - 30℃; for 7h;
230615-51-7

1-(10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-2,2,2-trifluoro-ethanone

A

3-(trifluoroacetyl)-6,8-dinitro-2,3,4,5-tetrahydro-1H-1,5-methano-3-benzazepine

B

230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

Conditions
ConditionsYield
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at -78 - 20℃;
With trifluorormethanesulfonic acid; nitric acid In dichloromethane at 0 - 15℃; Product distribution / selectivity;
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

230615-08-4

4,5-Dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene

Conditions
ConditionsYield
With sodium carbonate In methanol95%
With sodium hydroxide; water In acetonitrile at 20 - 70℃;84.2%
With sodium carbonate In methanol; water
With sodium carbonate In methanol; water
With sodium carbonate In methanol; water
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

230615-71-1

2,2,2-Trifluoro-1-(4-hydroxy-5-nitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-ethanone

Conditions
ConditionsYield
With potassium acetate In dimethyl sulfoxide at 100℃;97%
In dimethyl sulfoxide70%
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

10-(trifluoroacetyl)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-4,5-diamine

Conditions
ConditionsYield
With hydrogen; palladium dihydroxide
With hydrogen; palladium(II) hydroxide In methanol under 3677.86 - 4413.43 Torr; Product distribution / selectivity;
With ammonium formate; palladium(II) hydroxide In methanol for 0.5h; Inert atmosphere of nitrogen; Reflux;
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

131543-46-9

Glyoxal

1-(5,8,14-triazatetracyclo[10.3.1.0(2,11).0(4,9)]hexadeca-2(11).3.5,7,9-pentaene)-2,2,2-trifluoro-ethanone

Conditions
ConditionsYield
Stage #1: 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone With hydrogen; 5%-palladium/activated carbon In water; isopropyl alcohol under 2585.81 Torr; for 18h;
Stage #2: Glyoxal With dipotassium hydrogenphosphate In water; isopropyl alcohol at 0 - 20℃; Product distribution / selectivity;
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

230615-61-9

4,5-Diamino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium carbonate / methanol; water
2: 1,4-dioxane; water
3: methanol
View Scheme
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

230615-60-8

4,5-dinitro-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-10-carboxylic acid tert-butyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium carbonate / methanol; water
2: 1,4-dioxane; water
View Scheme
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

230615-27-7

2-FLUORO-N-(4-HYDROXY-10-AZA-TRICYCLO[6.3.1.02,7]-DODECA-2(7),3,5-TRIEN-5-YL)-BENZAMIDE HYDROCHLORIDE

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: dimethyl sulfoxide
2: methanol
3: pyridine; pyridinium p-toluenesulfonate / methanol; water
View Scheme
230615-59-5

1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0(2,7)]dodeca-2(7),3,5-triene-10-yl)-2,2,2-trifluoro-ethanone

230615-72-2

2,2,2-Trifluoro-1-(4-hydroxy-5-amino-10-aza-tricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl)-ethanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dimethyl sulfoxide
2: methanol
View Scheme

2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine Specification

The 2,3,4,5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1H-3-benzazepine, with the cas register number 230615-59-5, has its systematic name of 1-(7,8-dinitro-1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethanonato. And it has other names as 7,8-dinitro-3-(trifluoroacetyl)-2,3,4,5-tetrahydro-1h-1,5-methano-3-benzazepine; 1-(4,5-dinitro-10-aza-tricyclo[6.3.1.0]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoro-ethanone; ethanone, 2,2,2-trifluoro-1-(1,2,4,5-tetrahydro-7,8-dinitro-1,5-methano-3h-3-benzazepin-3-yl)-; 2,3,4,5-tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1,5-methano-1h-3-benzazepine.

The characteristics of this chemical could be summarized as: (1)ACD/LogP: 2.73; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 136; (5)ACD/BCF (pH 7.4): 136; (6)ACD/KOC (pH 5.5): 1172; (7)ACD/KOC (pH 7.4): 1172; (8)#H bond acceptors: 8; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 111.95; (11)Index of Refraction: 1.584; (12)Molar Refractivity: 72.023 cm3; (13)Molar Volume: 215.147 cm3; (14)Polarizability: 28.552 ×10-24 cm3; (15)Surface Tension: 56.014 dyne/cm; (16)Density: 1.605 g/cm3; (17)Flash Point: 268.533 °C; (18)Enthalpy of Vaporization: 79.338 kJ/mol; (19)Boiling Point: 520.407 °C at 760 mmHg.

As to its product categories, they are many, such as API intermediates and Varenicline Intermediate.

In addition, you could refer to the following information to obtain the molecular structure:
(1)SMILES:FC(F)(F)C(=O)N1CC3CC(C1)c2cc([N+]([O-])=O)c(cc23)[N+]([O-])=O
(2)InChI:InChI=1/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2

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