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Cas Database

Name	4-Nitroindole	EINECS	N/A
CAS No.	4769-97-5	Density	1.425 g/cm³
PSA	61.61000	LogP	2.59930
Solubility	N/A	Melting Point	203-207 ºC
Formula	C₈H₆N₂O₂	Boiling Point	362.6 ºC at 760 mmHg
Molecular Weight	162.148	Flash Point	173.1 ºC
Transport Information	N/A	Appearance	Yellow Crystalline Solid
Safety	36/37-45	Risk Codes	68
Molecular Structure		Hazard Symbols	Xn
Synonyms	4-nitro-1H-indole;Indole, 4-nitro-;1H-Indole, 4-nitro-;4-Nitro indole;	Article Data	31

4-Nitroindole Synthetic route

: 4769-97-5
4-nitro-1H-indoIe

: 10553-11-4
4-nitro-1H-indole-3-carbaldehyde

: 4769-97-5
4-nitro-1H-indoIe

Conditions

Conditions	Yield
With hydrogenchloride In methanol for 1.5h; Heating;	99%

: 81038-27-9
methyl 2-hydroxy-2-(4-nitroindol-1-yl)-acetate

: 4769-97-5
4-nitro-1H-indoIe

Conditions

Conditions	Yield
With sodium hydrogencarbonate In methanol; water for 0.0833333h; Heating;	94.5%

: 81038-26-8
methyl 2-(4-nitroindole-1-yl)oxyacetate

: 4769-97-5
4-nitro-1H-indoIe

Conditions

Conditions	Yield
With triethylamine In methanol for 16h; Ambient temperature;	94.3%

: 195992-08-6
2,6-dinitrostyrene

: 4769-97-5
4-nitro-1H-indoIe

Conditions

Conditions	Yield
With triphenylphosphine; palladium diacetate In acetonitrile under 3040 Torr; for 26h; Heating;	89%
With carbon monoxide; palladium diacetate; triphenylphosphine In acetonitrile at 90℃; under 3051.25 Torr; for 50h;	89%

: 10553-11-4
4-nitro-1H-indole-3-carbaldehyde

: 143-33-9
sodium cyanide

A: 4769-97-5
4-nitro-1H-indoIe

B: 4770-06-3
4-nitro-3-indoleacetonitrile

C: N-(4-nitroindol-3-yl)methylformamide

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol; formamide at 100℃; for 5h;	A 2% B 88% C 9%

: 78283-23-5
1-hydroxy-4-nitroindole

: 105-36-2
ethyl bromoacetate

A: 4769-97-5
4-nitro-1H-indoIe

B: 81038-27-9
methyl 2-hydroxy-2-(4-nitroindol-1-yl)-acetate

C: 81038-26-8
methyl 2-(4-nitroindole-1-yl)oxyacetate

Conditions

Conditions	Yield
With triethylamine In methanol for 43h; Ambient temperature;	A 59.2% B 20% C 14.4%
With triethylamine In methanol Product distribution; Ambient temperature; different reaction time;

: 78283-21-3
3-nitro-trans-2-[β-(dimethylamino)vinyl]-nitrobenzene

A: 5192-23-4
4-amino-1H-indole

B: 4769-97-5
4-nitro-1H-indoIe

C: 78283-23-5
1-hydroxy-4-nitroindole

D: 78283-24-6
1-hydroxy-4-nitrooxyindole

Conditions

Conditions	Yield
With titanium(III) chloride In water; acetic acid for 0.116667h; Ambient temperature;	A 2.8% B 13.1% C 56.8% D 15.9%
With titanium(III) chloride In methanol for 0.116667h; Ambient temperature;	A 3.6% B 31.3% C 47.3% D 5.6%
With titanium(III) chloride In N,N-dimethyl-formamide for 0.116667h; Product distribution; Ambient temperature; investigation of the synthesis and stability of the 4-substituted 1-hydroxy-indoles;	A 41.8% B 6.3% C 21.9% D 1.3%

: 151-50-8
potassium cyanide

: 7150-46-1
4-nitrogramine

A: 4769-97-5
4-nitro-1H-indoIe

B: 4770-06-3
4-nitro-3-indoleacetonitrile

Conditions

Conditions	Yield
In water; N,N-dimethyl-formamide for 1.5h; Heating;	A 9.9% B 55.9%
In water; N,N-dimethyl-formamide for 2h; Heating;	A 24.6% B 50.7%

: 4769-95-3
1-(4-nitro-1H-indol-3-yl)ethan-1-one

: 4769-97-5
4-nitro-1H-indoIe

Conditions

Conditions	Yield
With palladium diacetate; trifluoroacetic acid at 100℃; for 4h;	52%

4-Nitroindole Specification

The 4-Nitroindole, with the CAS registry number 4769-97-5, has the IUPAC name of 4-nitro-1H-indole. For being a kind of yellow crystalline solid, it is usually applied as the organic synthesis reagent and its product categories are including blocks; IndolesOxindoles; NitroCompounds; Indoles and derivatives; Indole; Indole Derivatives; Indoles; Simple Indoles; Building Blocks; Heterocyclic Building Blocks; Heterocyclic Building Blocks.

The characteristics of this chemical are as follows: (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 50.75; (5)Index of Refraction: 1.723; (6)Molar Refractivity: 45.07 cm³; (7)Molar Volume: 113.7 cm³; (8)Polarizability: 17.86 ×10^-24 cm³; (9)Surface Tension: 67.7 dyne/cm; (10)Density: 1.425 g/cm³; (11)Flash Point: 173.1 °C; (12)Enthalpy of Vaporization: 58.46 kJ/mol; (13)Boiling Point: 362.6 °C at 760 mmHg; (14)Vapour Pressure: 3.98E-05 mmHg at 25°C; (15)Exact Mass: 162.042927; (16)MonoIsotopic Mass: 162.042927; (17)Topological Polar Surface Area: 61.6; (18)Heavy Atom Count: 12; (19)Complexity: 190.

When you are dealing with this chemical, you should be very careful. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health, and it will have possible risk of irreversible effects. Therefore, you should take the following instructions. Wear suitable protective clothing and gloves, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=CN2)C(=C1)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H6N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,9H
(3)InChIKey: LAVZKLJDKGRZJG-UHFFFAOYSA-N

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