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2-Chloro-4-nitrotoluene

  • 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
    Molecular Structure of 121-86-8 (2-Chloro-4-nitrotoluene)
  • Hazard SymbolsHarmfulXn, DangerousN
  • SynonymsHarmfulXn, DangerousN
  • Article Data35

2-Chloro-4-nitrotoluene Synthetic route

99-99-0

1-methyl-4-nitrobenzene

121-86-8

2-chloro-4-nitrotoluene

Conditions
ConditionsYield
With hypochlorous anhydride; sulfuric acid In tetrachloromethane99%
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With copper dichloride
55730-13-7

2-chloro-3-methyl-6-nitro-aniline

121-86-8

2-chloro-4-nitrotoluene

Conditions
ConditionsYield
Diazotieren und Kochen mit Alkohol.Diazotization;
99-55-8

2-methyl-5-nitroaniline

121-86-8

2-chloro-4-nitrotoluene

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

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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