CAS No.4769-96-4,6-Nitroindole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4769-96-4
Name:	6-Nitroindole
Article Data:	31

Formula:	C₈H₆N₂O₂
Molecular Weight:	162.148
Synonyms:	1H-Indole, 6-nitro-;6-Nitro-1H-indole;
EINECS:	225-311-0
Density:	1.425 g/cm³
Melting Point:	137-143 °C
Boiling Point:	362.6 °C at 760 mmHg
Flash Point:	173.1 °C
Appearance:	yellow to brown-yellow powder
Hazard Symbols:	Xn
Risk Codes:	68
Safety:	45-36/37
PSA:	61.61000
LogP:	2.59930

Synthetic route

: 19727-83-4
6-nitroindoline

: 4769-96-4
6-nitroindole

Conditions

Conditions	Yield
With oxygen; salcomine In methanol at 25℃; for 5h;	92%
With manganese(IV) oxide In dichloromethane at 0 - 20℃; for 12h; Inert atmosphere;	92%
With isolated cobalt single atom sites stabilized on an ordered porous nitrogen doped carbon matrix In 1,3,5-trimethyl-benzene at 120℃; for 8h; Schlenk technique;	92%

: C18H20N2O4

: 4769-96-4
6-nitroindole

Conditions

Conditions	Yield
In ethylene glycol at 170℃; Retro Diels-Alder reaction; Inert atmosphere;	92%

: 1245255-75-7
2-ethynyl-5-nitroaniline

: 4769-96-4
6-nitroindole

Conditions

Conditions	Yield
With [cyclopentadienylruthenium(II) bis-(2-diphenylphosphino-6-t-butylpyridine)(acetonitrile)]hexafluorophosphate In tetrahydrofuran-d8 at 70℃; for 2h; Sealed tube;	92%

: 19727-83-4
6-nitroindoline

A: 4769-96-4
6-nitroindole

B: 354807-12-8
1-hydroxy-6-introindole

Conditions

Conditions	Yield
With sodium tungstate; dihydrogen peroxide In methanol; water at 20℃; for 7h;	A 7% B 79%

: C11H14N2O4

: 4769-96-4
6-nitroindole

Conditions

Conditions	Yield
With Amberlyst 15 In 2-methyltetrahydrofuran at 100℃; for 0.75h; Microwave irradiation;	70%

: 124-41-4
sodium methylate

: 125812-46-6
1-methoxy-6-nitroindole

A: 4769-96-4
6-nitroindole

B: 2-methoxy-6-nitroindole

C: 3-methoxy-6-nitroindole

Conditions

Conditions	Yield
In methanol; N,N-dimethyl-formamide for 0.0833333h; Heating;	A 57% B 22% C 6%

...Expand

: 125812-46-6
1-methoxy-6-nitroindole

: 5188-07-8
sodium thiomethoxide

A: 4769-96-4
6-nitroindole

B: 2-methylthio-6-nitroindole

Conditions

Conditions	Yield
In water; N,N-dimethyl-formamide for 1h; Heating;	A 54% B 13%

...Expand

: 121-14-2
2,4-dinitrotoluene

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: 4769-96-4
6-nitroindole

Conditions

Conditions	Yield
Stage #1: 2,4-dinitrotoluene; N,N-dimethyl-formamide dimethyl acetal With pyrrolidine In 1,4-dioxane at 102℃; for 5h; Leimgruber-Batcho Indole Synthesis; Reflux; Inert atmosphere; Stage #2: With hydrazine hydrate In 1,4-dioxane at 45℃; for 1h; Leimgruber-Batcho Indole Synthesis;	52%

: 105-53-3
diethyl malonate

: 125812-46-6
1-methoxy-6-nitroindole

A: 4769-96-4
6-nitroindole

B: 22980-05-8
diethyl 2-(6-nitroindol-3-yl)methylmalonate

C: 3-methoxy-6-nitroindole

Conditions

Conditions	Yield
With potassium hydride In N,N-dimethyl-formamide for 0.0833333h; Heating;	A 20% B 40% C 5%

...Expand

: 143-33-9
sodium cyanide

: 125812-46-6
1-methoxy-6-nitroindole

A: 4769-96-4
6-nitroindole

B: 7-cyano-6-nitroindole

Conditions

Conditions	Yield
In water; N,N-dimethyl-formamide for 1h; Heating;	A 4% B 15%

...Expand

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Specification

The IUPAC name of 6-Nitroindole is 6-nitro-1H-indole. With the CAS registry number 4769-96-4, it is also named as 1H-Indole, 6-nitro-. The product's categories are Blocks; Indoles Oxindoles; Nitro Compounds; Indoles and Derivatives; Pharmacetical; Indole Derivative; Indoles; Simple Indoles. Besides, it is yellow to brown-yellow powder, which should be stored in sealed, dark, ventilated and dry place at room temperature. In addition, its molecular formula is C₈H₆N₂O₂ and molecular weight is 162.15.

The other characteristics of this product can be summarized as: (1)EINECS: 225-311-0; (2)ACD/LogP: 1.87; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.87; (5)ACD/LogD (pH 7.4): 1.87; (6)ACD/BCF (pH 5.5): 15.6; (7)ACD/BCF (pH 7.4): 15.6; (8)ACD/KOC (pH 5.5): 248.67; (9)ACD/KOC (pH 7.4): 248.67; (10)#H bond acceptors: 4; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.723; (14)Molar Refractivity: 45.07 cm³; (15)Molar Volume: 113.7 cm³; (16)Surface Tension: 67.7 dyne/cm; (17)Density: 1.425 g/cm³; (18)Flash Point: 173.1 °C; (19)Melting Point: 137-143 °C; (20)Enthalpy of Vaporization: 58.46 kJ/mol; (21)Boiling Point: 362.6 °C at 760 mmHg; (22)Vapour Pressure: 3.98E-05 mmHg at 25 °C.

Preparation of 6-Nitroindole: this chemical can be prepared by 6-Nitro-indoline.

This reaction needs O₂, Bis(salicylidene)ethylenediaminatoCo(II) and Methanol at temperature of 25 °C. The reaction time is 5 hours. The yield is 92 %.

Uses of 6-Nitroindole: this chemical is used as organic reagent and pharmaceutical intermediate. Moreover, it can be used to produce Indol-6-ylamine.

This reaction needs H₂, 10 percent Pd/C and Ethyl acηte. The yield is 100 %.

When you are using this chemical, please be cautious about it as the following: it is possible risk of irreversible effects. You should wear suitable protective clothing and gloves. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(cc2c1cc[nH]2)[N+](=O)[O-]
(2)InChI: InChI=1/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H
(3)InChIKey: PSWCIARYGITEOY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H
(5)Std. InChIKey: PSWCIARYGITEOY-UHFFFAOYSA-N