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Name	2-Chloro-4-nitroaniline	EINECS	204-502-2
CAS No.	121-87-9	Density	1.494 g/cm³
PSA	71.84000	LogP	2.93480
Solubility	0.23 g/L (20 °C) in water	Melting Point	107-110 °C
Formula	C₆H₅ClN₂O₂	Boiling Point	326.2 °C at 760 mmHg
Molecular Weight	172.571	Flash Point	151.1 °C
Transport Information	UN 2237 6.1/PG 3	Appearance	yellow crystalline powder
Safety	22-24-61	Risk Codes	22-51/53
Molecular Structure		Hazard Symbols	Xn,N
Synonyms	Aniline,2-chloro-4-nitro- (7CI,8CI);1-Amino-2-chloro-4-nitrobenzene;2-Chloro-4-nitrophenylamine;4-Nitro-2-chloroaniline;NSC 3548;OCPNA;o-Chloro-p-nitroaniline;	Article Data	73

2-Chloro-4-nitroaniline Synthetic route

: 2-Chlor-4-nitrophenylazid

: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With methyltriphenylphosphonium tetrahydroborate In dichloromethane Reduction; Heating;	100%
With Zn(BH4)2(Ph3P)2 In tetrahydrofuran for 1h; Reduction;	100%
With butyltriphenylphosphonium tetrahydroborate In dichloromethane at 20℃; for 0.0333333h;	98%
With (1,4-diazabicyclo{2.2.2}-octane)zinc(II) tetrahydoborate In tetrahydrofuran for 0.58h; Heating;	92%
Stage #1: 2-Chlor-4-nitrophenylazid With 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; tert-butyl alcohol In tetrahydrofuran at 20℃; for 0.0833333h; Inert atmosphere; Stage #2: With sodium t-butanolate In tetrahydrofuran at 20℃; for 12h; Inert atmosphere; chemoselective reaction;	86%

: 99-54-7
3,4-dichloronitrobenzene

: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With ammonium hydroxide; tetrabutylammomium bromide; copper(l) chloride In water at 140℃; under 24002.4 Torr; Reagent/catalyst; Temperature; Pressure;	99.45%
With ethanol; ammonia at 210℃;
With ammonium hydroxide at 160℃;

: 100-01-6
4-nitro-aniline

: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With sulfuric acid; chlorine at 35℃; under 1500.15 Torr; for 2.5h; Temperature; Flow reactor;	98.4%
With N-chloro-N-(benzenesulfonyl)benzenesulfonamide In acetonitrile at 20 - 25℃; Reagent/catalyst; Solvent; Temperature; Green chemistry;	98.5%
With sodium periodate; sulfuric acid; sodium dodecyl-sulfate; acetic acid; sodium chloride In water at 25℃; for 1h;	95%

: 121-73-3
3-Chloronitrobenzene

: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With 4-amino-1,2,4-triazole; potassium tert-butylate In dimethyl sulfoxide for 4h; Ambient temperature;	91%
With potassium tert-butylate; N,N-tetramethylene-thiocarbamoyl-sulphenamide In N,N-dimethyl-formamide at 20℃; for 0.333333h;	86%
With potassium tert-butylate; N,N-tetramethylene-thiocarbamoyl-sulphenamide In N,N-dimethyl-formamide at 20℃; for 0.333333h;	86%

: 100-01-6
4-nitro-aniline

A: 99-30-9
4-nitro-2,6-dichloroaniline

B: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With N-chloro-N-(benzenesulfonyl)benzenesulfonamide In 1,4-dioxane at 20 - 25℃; Solvent; Green chemistry;	A n/a B 50%
With hydrogenchloride; sodium chlorate In water; acetic acid at 20℃; for 40h;	A 9% B 32%
Chlorierung;
With methanol; chlorine

: 121-73-3
3-Chloronitrobenzene

A: 769-11-9
2-chloro-6-nitroaniline

B: 89-63-4
4-Chloro-2-nitroaniline

C: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With 2,4,6-trichlorosulfenamide; potassium tert-butylate In N,N-dimethyl-formamide at 20℃; for 0.333333h;	A 26% B 7% C 38%
With O-Methylhydroxylamin; potassium tert-butylate; copper(l) chloride In N,N-dimethyl-formamide for 1h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
With potassium tert-butylate; N,N,N-trimethylhydrazinium iodide In dimethyl sulfoxide Ambient temperature; Yield given. Yields of byproduct given;
With O-Methylhydroxylamin; potassium tert-butylate; copper(l) chloride In N,N-dimethyl-formamide at 20℃; Substitution; Amination; Title compound not separated from byproducts;

: 507-40-4
tert-butylhypochlorite

: 100-01-6
4-nitro-aniline

: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With benzene

: 579-11-3
N-chloroacetanilide

: 100-01-6
4-nitro-aniline

A: 103-84-4
Acetanilid

B: 121-87-9
2-Chloro-4-nitroaniline

: 112160-74-4
acetic acid-(2,4,N-trichloro-anilide)

: 100-01-6
4-nitro-aniline

: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
With chloroform

: 3874-84-8
2-amino-5-sulhpoamoylnaphthalene-azo-(2'-chloro-4'-nitrobenzene)

A: 118876-56-5
5,6-Diamino-naphthalene-1-sulfonic acid amide

B: 121-87-9
2-Chloro-4-nitroaniline

Conditions

Conditions	Yield
In methanol; water Product distribution; potential -300 mV; constant potential coulometry, acid medium; -750 mV in alkaline medium;

2-Chloro-4-nitroaniline Consensus Reports

Reported in EPA TSCA Inventory.

2-Chloro-4-nitroaniline Specification

The IUPAC name of this product is 2-chloro-4-nitroaniline. With the CAS registry number 121-87-9, it is also named as 1-Amino-2-chloro-4-nitrobenzene; 4-12-00-01675 (Beilstein Handbook Reference); Aniline, 2-chloro-4-nitro-; BRN 0638657; Benzenamine, 2-chloro-4-nitro-; CCRIS 2648; ortho-Chloro-para-nitroaniline. The product's categories are intermediates of dyes and pigments, pharmacetical, functional materials and organic nonlinear optical materials.

The 2-Chloro-4-nitroaniline is yellow crystalline powder which is soluble in ethanol, ether and benzene, slightly soluble in water and acid, insoluble in crude petrol. It is stable and incompatible with strong oxidizing agents, strong bases, strong acids. This chemical is used in organic synthesis, also used as dye intermediates.

The 2-Chloro-4-nitroaniline is harmful if swallowed. Inhalation, ingestion or skin contact with material may cause severe injury or death. So people must avoid any skin contact and not breathe dust. Fire may produce irritating, corrosive and/or toxic gases. This product may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.43; (6)ACD/BCF (pH 7.4): 43.43; (7)ACD/KOC (pH 5.5): 517.54; (8)ACD/KOC (pH 7.4): 517.54; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 41.92 cm³; (14)Molar Volume: 115.5 cm³; (15)Polarizability: 16.62×10^-24 cm³; (16)Surface Tension: 62.2 dyne/cm; (17)Enthalpy of Vaporization: 56.84 kJ/mol; (18)Vapour Pressure: 0.000219 mmHg at 25°C; (19)Exact Mass: 172.003955; (20)MonoIsotopic Mass: 172.003955; (21)Topological Polar Surface Area: 71.8; (22)Heavy Atom Count: 11.

People can use the following data to convert to the molecule structure. SMILES: Clc1cc([N+]([O-])=O)ccc1N; InChI: InChI=1/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2; InChIKey: LOCWBQIWHWIRGN-UHFFFAOYAC. 2-Chloro-4-nitroaniline has many suppliers, such as Hanghzou Fayer Chemicals Co., Ltd., Hebei Yongtai-Create Chemicals Co., Ltd. and Jiangsu International Economic-Technical Cooperation Corp..

The following is the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	1800mg/kg (1800mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC	National Technical Information Service. Vol. OTS0536149,
mouse	LD50	intravenous	56mg/kg (56mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 138, 1954.
mouse	LD50	oral	1250mg/kg (1250mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981.
mouse	LDLo	intraperitoneal	500mg/kg (500mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 337, 1953.
rat	LD50	oral	6430mg/kg (6430mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981.

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