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1-Iodo-4-nitrobenzene is an organic compound that consists of a benzene ring with an iodine atom at the 1st position and a nitro group at the 4th position. It is a solid with significant applications across various industries due to its unique chemical properties.

636-98-6

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Basic information
1. Product Name: 1-Iodo-4-nitrobenzene
2. Synonyms: Benzene,1-iodo-4-nitro-;p-Nitrophenyl iodide;4-Iodonitrobenzene,>97%;4-Iodonitrobenzene, 98+%;1-Iodo-4-nitrobenzene,98+%;4-IODONITROBENZENE / 1-IODO-4-NITROBENZENE;4-NITRO-1-IODOBENZENE;1-Iodo-4-nitrobenzene,99%
3. CAS NO:636-98-6
4. Molecular Formula: C₆H₄INO₂
5. Molecular Weight: 249.01
6. EINECS: 202-676-4
7. Product Categories: Aromatic Hydrocarbons (substituted) & Derivatives;Benzene derivates;API intermediates;Nitro Compounds;Nitrogen Compounds;Organic Building Blocks;alkyl Iodine|nitro-compound
8. Mol File: 636-98-6.mol
Chemical Properties
1. Melting Point: 171-173 °C(lit.)
2. Boiling Point: 289 °C772 mm Hg(lit.)
3. Flash Point: 100 °C
4. Appearance: Brownish/Powder
5. Density: 1.8090
6. Vapor Pressure: 0.00417mmHg at 25°C
7. Refractive Index: 1.663
8. Storage Temp.: Keep Cold
9. Solubility: N/A
10. Water Solubility: insoluble
11. Sensitive: Light Sensitive
12. Stability: Stable. Incompatible with strong bases, strong oxidizing agents.
13. BRN: 1100378
14. CAS DataBase Reference: 1-Iodo-4-nitrobenzene(CAS DataBase Reference)
15. NIST Chemistry Reference: 1-Iodo-4-nitrobenzene(636-98-6)
16. EPA Substance Registry System: 1-Iodo-4-nitrobenzene(636-98-6)
Safety Data
1. Hazard Codes: Xn,Xi
2. Statements: 20/21/22-36/37/38-36-33
3. Safety Statements: 26-37/39-36/37/39-36
4. RIDADR: UN 2811 6.1/PG 2
5. WGK Germany: 3
6. RTECS:
7. TSCA: Yes
8. HazardClass: IRRITANT, KEEP COLD, LIGHT SENSI
9. PackingGroup: N/A
10. Hazardous Substances Data: 636-98-6(Hazardous Substances Data)

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636-98-6 Usage

Uses

1. Used in Organic Synthesis:
1-Iodo-4-nitrobenzene is used as a key intermediate for the synthesis of various organic compounds. Its presence in the molecule allows for a range of reactions, such as substitution, addition, and coupling, which are crucial in creating complex organic structures.
2. Used in Pharmaceutical Industry:
1-Iodo-4-nitrobenzene is utilized as a building block in the development of pharmaceutical drugs. Its unique structure and reactivity make it a valuable component in the synthesis of new and existing medications, contributing to the advancement of medical treatments.
3. Used in Agrochemicals:
In the agrochemical industry, 1-Iodo-4-nitrobenzene is employed as a starting material for the production of various agrochemicals, such as pesticides and herbicides. Its chemical properties enable the creation of effective compounds that help protect crops and enhance agricultural productivity.
4. Used in Dyestuff Industry:
1-Iodo-4-nitrobenzene is also used in the dyestuff industry as a raw material for the synthesis of various dyes and pigments. Its chemical structure allows for the development of a wide range of colors and shades, which are essential in various applications, including textiles, plastics, and printing inks.

Purification Methods

Precipitate it from acetone by addition of water, followed by recrystallisation from EtOH. [Beilstein 8 H 523, 8 H 523, 8 II 191, 8 III 623, 8 IV 743.]

Check Digit Verification of cas no

The CAS Registry Mumber 636-98-6 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,3 and 6 respectively; the second part has 2 digits, 9 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 636-98:
(5*6)+(4*3)+(3*6)+(2*9)+(1*8)=86
86 % 10 = 6
So 636-98-6 is a valid CAS Registry Number.

InChI:InChI=1/C6H4INO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

636-98-6 Well-known Company Product Price

Brand
(Code)Product description
CAS number
Packaging
Price
Detail

Alfa Aesar
(B23950) 1-Iodo-4-nitrobenzene, 98+%
636-98-6
5g
348.0CNY
Detail

Alfa Aesar
(B23950) 1-Iodo-4-nitrobenzene, 98+%
636-98-6
25g
470.0CNY
Detail

Alfa Aesar
(B23950) 1-Iodo-4-nitrobenzene, 98+%
636-98-6
100g
1765.0CNY
Detail

Aldrich
(I9805) 1-Iodo-4-nitrobenzene 98%
636-98-6
I9805-25G
470.34CNY
Detail

Aldrich
(I9805) 1-Iodo-4-nitrobenzene 98%
636-98-6
I9805-100G
2,564.64CNY
Detail

636-98-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name	1-Iodo-4-nitrobenzene

1.2 Other means of identification

Product number	-
Other names	p-Iodonitrobenzene

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only.
Uses advised against	no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number	-
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:636-98-6 SDS

636-98-6Synthetic route

: 100-01-6
4-nitro-aniline

: 636-98-6
p-nitrobenzene iodide

Conditions	Yield
With potassium iodide; 10-camphorsulfonic acid; sodium nitrite In acetic acid at 20℃; for 24h; Time;	100%
With Nitrogen dioxide; sodium iodide In acetonitrile at -20℃; for 10h;	98%
Stage #1: 4-nitro-aniline With toluene-4-sulfonic acid In water at 20℃; Stage #2: With potassium iodide In water at 20℃; for 1.5h;	95%

Conditions	Yield
With iodine; dibenzyl hantzsch ester In dimethyl sulfoxide at 20℃;	99%
With trimethylsilyl iodide; methyl iodide In N,N-dimethyl-formamide for 1h; Ambient temperature;	91%
With iodine; potassium iodide In dimethyl sulfoxide at 15℃;

Conditions	Yield
With iodine In various solvent(s) at 100℃; for 12h;	98%
With trifluoroacetic acid; potassium iodide In water Yield given;

Conditions	Yield
With potassium iodide In water at 20℃; for 0.0833333h;	98%
With potassium iodide In water for 0.333333h; paste form;

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 100℃; for 12h;	91%
With 2,2'-azobis(isobutyronitrile); 2-mercaptopyridine-1-oxide sodium salt; methyl iodide In toluene for 0.583333h; Heating; Yield given;

Conditions	Yield
With iodine; trifluoroacetic acid In acetonitrile at 80℃; for 0.5h;	89%
With iodine; trifluoroacetic acid In acetonitrile at 80℃;	89%
With iodine; trifluoroacetic acid In acetonitrile at 80℃; for 4h;	80%

Conditions	Yield
With tributylphosphine; sodium iodide; nickel dibromide In 1-methyl-pyrrolidin-2-one at 180℃; for 3h; Finkelstein reaction; Inert atmosphere; Molecular sieve; Sealed tube;	87%
With copper(I) oxide; L-proline; potassium iodide In ethanol at 110℃; for 30h; Schlenk technique; Inert atmosphere; Sealed tube;	85%
With KI-CuI-alumina In various solvent(s) at 150℃; for 6h;	78 % Chromat.
With copper(l) iodide; 3-azapentane-1,5-diamine; sodium iodide In acetonitrile at 110℃; for 24h; Finkelstein Reaction; Inert atmosphere;	60 %Chromat.

Conditions	Yield
With perfluoroisopropyl iodide; copper; hydroquinone In N,N-dimethyl-formamide at 20℃; for 24h;	87%
With sodium nitrite In acetonitrile at 80℃; for 8h; Sealed tube;	87%

Conditions	Yield
With hydrazine hydrate In methanol at 26℃; for 0.166667h; Reagent/catalyst; Solvent;	100%
With cadmium sulphide; ammonium formate In water at 20℃; for 20h; Inert atmosphere; Irradiation; Sealed tube;	100%
With magnesium; nickel dichloride In water at 20℃; for 12h; Sealed tube; Photolysis; Inert atmosphere;	100%

Conditions	Yield
In tetrahydrofuran at 50℃; under 9000720 Torr; for 20h;	100%
With copper(l) iodide; 1-(5,6,7,8-tetrahydroquinolin-8-yl)ethan-1-one; caesium carbonate In N,N-dimethyl-formamide at 25℃; for 24h; Ullmann condensation; Inert atmosphere;	95%
With copper(l) iodide In N,N-dimethyl acetamide at 130℃; for 24h;	95%

Conditions	Yield
In tetrahydrofuran at 50℃; under 9000720 Torr; for 20h;	100%
With potassium carbonate In dimethyl sulfoxide at 50℃;	100%
With sodium acetate In N,N-dimethyl-formamide for 8h;	95%

Conditions	Yield
In tetrahydrofuran at 50℃; under 9000720 Torr; for 50h;	100%
With [Pd{C6H4(CH2N(CH2Ph)2)}(μ-Br)]2; potassium hydroxide In dimethyl sulfoxide at 120℃; for 0.166667h;	98%
With sodium t-butanolate In dimethyl sulfoxide at 110℃; for 12h; Buchwald-Hartwig Coupling;	96%

Conditions	Yield
In tetrahydrofuran at 50℃; under 4500360 Torr; for 75h;	100%
In tetrahydrofuran at 50℃; under 4500360 Torr; for 20h; Yield given;

Conditions	Yield
With copper(l) iodide; iodophenylbis(triphenylphosphine)palladium; triethylamine In chloroform at 60℃; for 1h;	100%
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; tributyl-amine; potassium carbonate In water at 20℃; for 4h;	95%
With piperidine; 1,3-bis(5-ferrocenylisoxazoline-3-yl)benzene; tetrabutylammomium bromide; palladium diacetate In water; N,N-dimethyl-formamide at 40℃; for 3h; Sonogashira Cross-Coupling;	94%

Conditions	Yield
With potassium carbonate; bis-triphenylphosphine-palladium(II) chloride In water; N,N-dimethyl-formamide at 50℃; under 760 Torr; for 3h;	100%
With amphiphilic resin-supported phosphine-palladium; water; potassium carbonate at 25℃; under 760 Torr; for 12h; hydroxycarbonylation;	100%
With potassium carbonate; bis-triphenylphosphine-palladium(II) chloride In water; N,N-dimethyl-formamide at 50℃; for 3h; Product distribution; effect of different catalysts;	100%

Conditions	Yield
With dichloro bis(acetonitrile) palladium(II) In N,N-dimethyl-formamide at 20℃; for 3h;	100%
With Palladium nanoparticle cored dendrimer In tetrahydrofuran for 4h; Stille coupling; Reflux;	96%
With (4-nitrophenyl)Pd(P(C6H5)3)2I In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 3.5h; Product distribution; other solvents; also in DMF in vacuum, in the air, and in O2 at various reaction times;	94 % Chromat.

Conditions	Yield
With bis(triethyltin) sulfide; iodophenylbis(triphenylphosphine)palladium In dimethyl sulfoxide for 4h; Heating;	100%
With potassium thioacyanate; cetyltrimethylammonim bromide; potassium hydroxide In water at 135℃; for 7h; Green chemistry;	100%
With copper(l) iodide; sodiumsulfide nonahydrate; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 18h; Inert atmosphere;	98%

Conditions	Yield
With 1-Benzyl-1,4-dihydronicotinamide; RhCl(PPh3)3 In acetonitrile at 70℃; for 3h; Product distribution; other organic halides; var. times, var. temp., also in the presence of PNAH as reductant and Pd(OAc)2 as catalyst;	100%
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; cesium fluoride In 2-pentanol at 100℃; for 6h; Inert atmosphere;	100%
With 18-crown-6 ether In diethyl ether; N,N-dimethyl-formamide for 4h; Heating;	84%

Conditions	Yield
With copper(l) iodide; triethylamine; titanium(IV) oxide at 20℃; for 24h;	100%
With 1,4-diaza-bicyclo[2.2.2]octane; caesium carbonate; palladium diacetate In acetonitrile at 20℃; for 6h; Sonogashira cross-coupling reaction;	100%
With 1,4-diaza-bicyclo[2.2.2]octane; air; palladium diacetate In acetonitrile at 20℃; for 18h; Sonogashira reaction;	100%

Conditions	Yield
With triethylamine; fluorine-substituted palladium In N,N-dimethyl-formamide at 140℃; for 3h; Heck reaction;	100%
With [P5(η3-allyl)(4,4'-(CF3(CF2)9CH2OCH2)-2,2'-bpy)][OTf]; triethylamine In N,N-dimethyl-formamide at 145℃; for 0.25h; Catalytic behavior; Reagent/catalyst; Heck Reaction; Microwave irradiation;	100%
With palladium diacetate; triethylamine In toluene at 110℃; for 2.5h; Heck reaction;	99%