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Name 2-Chloro-4-nitrotoluene
EINECS204-501-7
CAS No. 121-86-8
Density1.324 g/cm³
PSA45.82000
LogP3.07980
Solubility49 mg/L (20 °C) in water
Melting Point61 °C
FormulaC₇H₆ClNO₂
Boiling Point256.8 °C at 760 mmHg
Molecular Weight171.583
Flash Point109.1 °C
Transport InformationUN 3457 6.1/PG 3
Appearancelight yellow crystalline powder
Safety36/37/39-26-61
Risk Codes22-36/37/38-20/21/22-52/53
Molecular Structure
Hazard SymbolsXn, N
SynonymsXn, N
Article Data35

2-Chloro-4-nitrotoluene Synthetic route

: 99-99-0
1-methyl-4-nitrobenzene

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
With hypochlorous anhydride; sulfuric acid In tetrachloromethane	99%
With iron(III) chloride at 57 - 59℃; durch Chlorierung; unter Ausschluss von Sonnenlicht;
With antimony(III) chloride at 65 - 75℃; durch Chlorierung; unter Ausschluss von Sonnenlicht;

: 95-49-8
2-methylchlorobenzene

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
With nitric acid; acetic anhydride In dichloromethane for 6h; Reagent/catalyst; Solvent; Reflux;	85.4%
With nitric acid; acetic anhydride In dichloromethane; water for 0.333333h; Solvent; Reagent/catalyst; Microwave irradiation;	80.9%

: 99-54-7
3,4-dichloronitrobenzene

: 16160-46-6
1-Methoxy-2-(dimethyl-alanoxy)-ethan

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
Pd(dippp)2 In benzene at 90℃; for 22h; Methylation;	61%

: 540-23-8
p-toluidine hydrochloride

A: 121-86-8
2-chloro-4-nitrotoluene

B: 38939-88-7
2-chloro-4-methyl-1-nitrobenzene

C: 2-chloro-4-methylnitrosobenzene

Conditions

Conditions	Yield
With 3,3-dimethyldioxirane In acetone at 20℃;	A 35% B 51% C 14%

: 99-54-7
3,4-dichloronitrobenzene

: [3-(dimethylamino)propyl]dimethyl aluminium(III)

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
tetrakis(triphenylphosphine) palladium(0) In benzene at 90℃; for 22h; Methylation;	21%

: 121-03-9
4-nitrotoluene-2-sulfonic acid

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
With copper dichloride

: 55730-13-7
2-chloro-3-methyl-6-nitro-aniline

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
Diazotieren und Kochen mit Alkohol.Diazotization;

: 99-55-8
2-methyl-5-nitroaniline

: 121-86-8
2-chloro-4-nitrotoluene

Conditions

Conditions	Yield
With hydrogenchloride Diazotization.Kochen der Diazoniumsalz-Loesung mit CuCl;
With hydrogenchloride; Methamphetamin mit NaNO2 diazotieren und in CuCl-Loesung giessen;

: 99-99-0
1-methyl-4-nitrobenzene

A: 121-86-8
2-chloro-4-nitrotoluene

B: 7149-69-1
1,3-dichloro-2-methyl-5-nitrobenzene

C: 22548-85-2
2,3,6-trichloro-4-nitrotoluene

D: 22490-21-7
2,3,5,6-tetrachloro-4-nitrotoluene

Conditions

Conditions	Yield
With iodine; chlorine; iron In dichloromethane at 25℃; Title compound not separated from byproducts;

: 99-99-0
1-methyl-4-nitrobenzene

A: 121-86-8
2-chloro-4-nitrotoluene

B: 7149-69-1
1,3-dichloro-2-methyl-5-nitrobenzene

C: 22548-85-2
2,3,6-trichloro-4-nitrotoluene

D: 569340-31-4
2,3-dichloro-4-nitro-toluene

E: 22490-21-7
2,3,5,6-tetrachloro-4-nitrotoluene

F: 7149-76-0
2,5-dichloro-4-nitrotoluene

Conditions

Conditions	Yield
With iodine; chlorine; iron In dichloromethane at 25℃; Product distribution; var. temp., var. time;

...Expand

2-Chloro-4-nitrotoluene Consensus Reports

Reported in EPA TSCA Inventory.

2-Chloro-4-nitrotoluene Specification

The IUPAC name of 2-Chloro-4-nitrotoluene is 2-chloro-1-methyl-4-nitrobenzene. With the CAS registry number 121-86-8, it is also named as Toluene, 2-chloro-4-nitro-; Benzene, 2-chloro-1-methyl-4-nitro-. The product's categories are aromatic hydrocarbons (substituted) & derivatives, halides and phenyls & phenyl-Het. It is light yellow crystalline powder which is soluble in benzene, toluene and other solvents, and insoluble in water.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.1; (4)ACD/LogD (pH 7.4): 3.1; (5)ACD/BCF (pH 5.5): 133.15; (6)ACD/BCF (pH 7.4): 133.15; (7)ACD/KOC (pH 5.5): 1154.03; (8)ACD/KOC (pH 7.4): 1154.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 42.51 cm³; (14)Molar Volume: 129.5 cm³; (15)Polarizability: 16.85×10^-24 cm³; (16)Surface Tension: 45.4 dyne/cm; (17)Enthalpy of Vaporization: 47.44 kJ/mol; (18)Vapour Pressure: 0.0243 mmHg at 25°C; (19)Exact Mass: 171.008706; (20)MonoIsotopic Mass: 171.008706; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 11.

The 2-Chloro-4-nitrotoluene can be obtained by 1,2-dichloro-4-nitro-benzene and 1-Methoxy-2-(dimethyl-alanoxy)-ethan. This reaction needs catalytic agent Pd(dippp)₂ and solvent benzene at temperature of 90 °C. The reaction time is 22 hours. The yield is 61%.

This chemical is used as intermediates for the production Chlorotoluron. It is also can be used in many organic synthesis. For example: It can react with acetic acid anhydride to get 2-Chlor-4-nitro-a,a-diacetoxy-toluol. This reaction needs reagent CrO₄, H₂SO₄ and AcOH at temperature of 10 °C.

When you are using this chemical, please be cautious about it as the following. It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. And people should avoid release to the environment.

People can use the following data to convert to the molecule structure.
1.SMILES: Clc1cc([N+]([O-])=O)ccc1C;
2.InChI: InChI=1/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3.

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Product Name

2-Chloro-4-nitrotoluene

2-Chloro-4-nitrotoluene Synthetic route

2-Chloro-4-nitrotoluene Consensus Reports

2-Chloro-4-nitrotoluene Specification

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