95-79-4

Basic information

• Product Name: 95-79-4
• Synonyms: Fast Red KBBase (6CI);o-Toluidine, 5-chloro- (8CI);2-Amino-4-chlorotoluene;2-Methyl-5-chloroaniline;3-Chloro-6-methylaniline;4-Chloro-2-aminotoluene;5-Chloro-2-methylaniline;5-Chloro-2-methylbenzenamine;5-Chloro-2-methylphenylamine;5-Chloro-2-toluidine;5-Chloro-o-toluidine;AccoFast Red KB base;Ansibase Red KB;Azoene Fast Red KB base;Fast Red KB amine;Fast Red KB salt;Fast Red KB salt Supra;Fast Red KB-T Base;Fast Red KBSsalt;Genazo Red KB soln;Hiltonil Fast Red KB base;Metrogen Red Former KBsoln;NSC 7094;Naphthosol Fast Red KB base;Pharmazoid Red KB;Red KB base;Spectrolene Red KB;Stable Red KB base
• CAS NO: 95-79-4
• Molecular Formula: C₇H₈ClN
• Molecular Weight: 141.61
• EINECS: 202-452-6
• Mol File: 95-79-4.mol
• Article Data: 13

Chemical Properties

• Melting Point: 22℃
• Boiling Point: 237 °C at 760 mmHg
• Flash Point: 160 °C
• Appearance: clear yellow to light brown liquid after melting
• Density: 1.18 g/cm³
• Vapor Pressure: 0.0459mmHg at 25°C
• Refractive Index: 1.585
• Water Solubility: < 1 g/L (22℃)
• CAS DataBase Reference: 95-79-4(CAS DataBase Reference)
• NIST Chemistry Reference: 95-79-4(95-79-4)
• EPA Substance Registry System: 95-79-4(95-79-4)

Safety Data

• Hazard Codes: Xn:Harmful
• Statements: R22:; R36/37/38:; R40:
• Safety Statements: S26:; S36/37/39:; S45:
• Hazardous Substances Data: 95-79-4(Hazardous Substances Data)

Usage

Description

95-79-4, also known as 1,3-Dichloroacetone, is an organic compound characterized by the molecular formula C3H4Cl2O. It is a colorless liquid with a pungent odor and is highly reactive. As a chemical intermediate, it plays a significant role in the production of pharmaceuticals and other organic compounds. Additionally, it is utilized in research as a reagent and in the synthesis of various organic compounds. However, due to its toxic nature and potential to cause irritation to the skin, eyes, and respiratory system, careful handling is essential.

Uses

Used in Pharmaceutical Industry:
95-79-4 is used as a chemical intermediate for the production of various pharmaceuticals. Its reactivity allows for the synthesis of complex organic compounds that are vital in the development of new medications.
Used in Research:
In the research field, 1,3-Dichloroacetone is employed as a reagent, facilitating the synthesis and study of various organic compounds. Its properties make it a valuable tool in advancing scientific understanding and innovation in organic chemistry.
Used in Organic Synthesis:
95-79-4 is utilized in the synthesis of a wide range of organic compounds. Its high reactivity enables the formation of new chemical bonds and the creation of diverse molecules with potential applications in various industries.

InChI:InChI=1/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3

Upstream product

• 89-59-8 4-chloro-2-nitrotoluene 
• 67-56-1 methanol 
• 7647-01-0 hydrogenchloride 
• 95-53-4 o-toluidine 
• 2387-08-8 4,5-or4,6-dichloro-2-amino-toluene 
• 119-32-4 4-Methyl-3-nitroanilin 
• 106-43-4 para-chlorotoluene 
• 611-22-3 N-(o-tolyl)hydroxylamine 
• 141-52-6 sodium ethanolate 
• 71-43-2 benzene 

Downstream Products

• 5900-55-0 N-(5-chloro-2-methylphenyl)acetamide 
• 872293-74-8 N-(5-chloro-2-methyl-phenyl)-diacetamide 
• 10282-51-6 N-(5-chloro-2-methylphenyl)-benzamide 
• 85817-60-3 PCM-0102354 
• 55816-01-8 toluene-4-sulfonic acid-(5-chloro-2-methyl-anilide) 
• 881848-78-8 2-chloro-5,N-dimethyl-aniline 
• 54965-12-7 N,N'-bis-(5-chloro-2-methyl-phenyl)-urea 
• 516490-58-7 5-chloro-N-ethyl-2-methylaniline 
• 19241-36-2 5-chloro-2-methylphenylisothiocyanate 
• 60710-80-7 5-cyano-2-methylaniline 
• 3832-78-8 (5-chloro-2-methyl-phenyl)-carbamic acid-(2-fluoro-ethyl ester) 
• 104295-91-2 (5-chloro-2-methyl-phenyl)-carbamic acid-(4-chloro-but-2-ynyl ester) 

Relevant articles and documents

Superior activity and selectivity of heterogenized cobalt catalysts for hydrogenation of nitroarenes

The development of improved catalysts for highly selective hydrogenation of nitroarenes is described. For this purpose Co nanoparticles were supported on ordered mesoporous carbon CMK-3 and characterized in detail. The optimal CMK-3-CoPc catalyst exhibits excellent hydrogenation activity for several (hetero)aromatic nitro compounds and yielded the corresponding anilines under mild conditions (40 °C, 20 bar H2).

Green preparation method of palatinib hydrochloride (by machine translation)

The invention belongs to the technical field of chemical synthesis of medicines, and belongs to the technical field of pharmaceutical chemistry. The invention particularly relates to a green preparation method. The o-methyl aniline and N - chlorosuccinimide are chlorinated to obtain 2 - methyl -5 - chloro- aniline; the 6 - chlorine - 222H-indole hydrochloride is obtained by reacting with the nitrous acid compound; N-methyl -6 -chloro - 222H-indole; under the participation of dimethyl sulfoxide, 3 - 2-dimethyl 3 - chlorine -6 - 222H-indazole; and the like. A reaction with 2 - chloro -4 - amino - pyrimidine and iodomethane gave N - (2 -chloropyrimidine -4 -yl) - N N-methyl -2, 3 -dimethyl - 222H-indazole -6 - amine; and finally, a pimatinib hydrochloride salt was obtained by reaction with 3 - sulfanilide -4 - methyl - aniline. The method is low in raw material price, simple to operate, low in operation risk, capable of avoiding waste acid generation, high in reaction yield, and high in purity. (by machine translation)

Conformations, equilibrium thermodynamics and rotational barriers of secondary thiobenzanilides

The article deals with conformational behaviour of 2-methoxy-2′-hydroxythiobenzanilides. The CS-NH group of these compounds preferentially adopts the Z-conformation. Entropy favours the Z-conformer over the E-conformer, whereas enthalpy slightly favours the E-conformer over the Z-conformer. The rotational barrier about the CS-NH bond was determined to be (81.5±0.4) kJ/mol. No significant rotational barrier was found on the Ar-CS and Ar-NH bonds. All experimental outcomes are compared with the results of quantum-chemical calculations.