ChemicalBook Product Catalog Organic Chemistry Hydrocarbons and derivatives Hydrocarbon halides 2-Chloro-1,3-dimethylbenzene

2-Chloro-1,3-dimethylbenzene

Product Name2-Chloro-1,3-dimethylbenzene
CAS6781-98-2
MFC8H9Cl
MW140.61
EINECS229-843-4
MOL File6781-98-2.mol

Chemical Properties

Melting point	-36 °C (lit.)
Boiling point	182-183 °C (lit.)
Density	1.061 g/mL at 25 °C (lit.)
refractive index	n20/D 1.527(lit.)
Flash point	146 °F
storage temp.	Sealed in dry,Room Temperature
form	liquid
Specific Gravity	1.061
Appearance	Colorless to light yellow Liquid
Water Solubility	Not miscible or difficult to mix with water.
BRN	2040954
InChI	1S/C8H9Cl/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
InChIKey	VDXLAYAQGYCQEO-UHFFFAOYSA-N
SMILES	Cc1cccc(C)c1Cl
CAS DataBase Reference	6781-98-2(CAS DataBase Reference)
NIST Chemistry Reference	Benzene, 2-chloro-1,3-dimethyl-(6781-98-2)

Safety Information

Hazard Codes	Xi,Xn
Risk Statements	36/37/38-20/21
Safety Statements	26-36/37/39-36/37-23
RIDADR	1993
WGK Germany	3
HazardClass	IRRITANT
HS Code	2906290090
Storage Class	10 - Combustible liquids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

MSDS

Provider	Language
2-Chloro-1,3-dimethylbenzene	English
SigmaAldrich	English
ACROS	English
ALFA	English

Usage And Synthesis

Chemical Properties

Clear colourless to light yellow liquid

Uses

It is employed as intermediate for pharmaceutical.

General Description

Suzuki coupling reaction of 2-chloro-1,3-dimethylbenzene with arylboronic acids has been investigated. 2-Chloro-1,3-dimethylbenzene undergoes palladium-catalyzed cyanation reaction to afford 2,6-dimethyl benzonitrile.

Synthesis

876-99-3

95-49-8

6781-98-2

In a 1 L four-neck flask, 110.8 g of phenyl 2,6-dimethyl chloroformate (cas:876-99-3) was slowly added dropwise to the reaction system, followed by 110.8 g of anhydrous aluminum trichloride. The reaction system was warmed up to 80 °C and then 554 g (3.0 mol) of phenyl 2,6-dimethyl chloroformate was added. During the addition, the reaction was exothermic and the temperature of the system was gradually increased to 100~110 °C. The reaction temperature was maintained at 100~110°C, and the holding time was continued for 3.0 hours after the addition was completed. Samples were taken and analyzed during the reaction, and when the remaining amount of raw material was 15~17%, the target products 2,6-dimethylchlorobenzene and 2-chlorotoluene were generated in 40% each. After the reaction was completed, the vacuum of the system was adjusted to 20~25 mbar, and the fractions with boiling points of 80~85 °C were collected. Finally, 185 g of 2,6-dimethylchlorobenzene liquid product was obtained, which was analyzed by gas chromatography (GC) with 99.0% purity and 43.8% yield.

References

[1] Patent: CN108530297, 2018, A. Location in patent: Paragraph 0101; 0102

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