3020-06-2

Basic information

• Product Name: 3,4-DIMETHYLPHENYLACETONITRILE
• Synonyms: 3,4-DIMETHYLPHENYLACETONITRILE;3,4-xylylacetonitrile;3,4-Dimethylacetonitrile;2-(3,4-Dimethylphenyl)-acetonitrile ;3,4-Dimethylbenzeneacetonitrile;2-(3,4-dimethylphenyl)ethanenitrile
• CAS NO: 3020-06-2
• Molecular Formula: C₁₀H₁₁N
• Molecular Weight: 145.2
• EINECS: 221-168-3
• Product Categories: Aromatic Nitriles
• Mol File: 3020-06-2.mol
• Article Data: 4

Chemical Properties

• Melting Point: 35-38 °C
• Boiling Point: 86°C 1mm
• Flash Point: 122.4°C
• Appearance: /
• Density: 0,99 g/cm3
• Vapor Pressure: 0.012mmHg at 25°C
• Refractive Index: 1.524
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 3,4-DIMETHYLPHENYLACETONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4-DIMETHYLPHENYLACETONITRILE(3020-06-2)
• EPA Substance Registry System: 3,4-DIMETHYLPHENYLACETONITRILE(3020-06-2)

Safety Data

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• RIDADR: 3276
• HazardClass: IRRITANT
• Hazardous Substances Data: 3020-06-2(Hazardous Substances Data)

Usage

General Description

3,4-Dimethylphenylacetonitrile is a chemical compound with the molecular formula C10H11N. It is a colorless to pale yellow liquid with a faint odor, and it is sparingly soluble in water but soluble in organic solvents. 3,4-DIMETHYLPHENYLACETONITRILE is commonly used as an intermediate in the synthesis of various pharmaceuticals, agrochemicals, and other organic compounds. It is an important precursor in the production of various pharmaceutical drugs and is also used as a reagent in organic synthesis. Additionally, 3,4-Dimethylphenylacetonitrile has potential applications in the production of flavoring compounds and in the synthesis of other valuable chemicals.

InChI:InChI=1/C10H11N/c1-8-3-4-10(5-6-11)7-9(8)2/h3-4,7H,5H2,1-2H3

Upstream product

• 583-71-1 4-bromo-o-xylene 
• 75-05-8 acetonitrile 
• 99749-00-5 lithioacetonitrile 
• 17283-16-8 3,4-dimethylphenylacetic acid 
• 95-47-6 o-xylene 
• 17283-17-9 (3,4-dimethyl-phenyl)-acetic acid amide 
• 13435-20-6 tetraethylammoniumcyanide 
• 102-46-5 4-(chloromethyl)-1,2-dimethylbenzene 
• 143-33-9 sodium cyanide 

Downstream Products

• 858422-87-4 1-(3,4-dimethyl-phenyl)-cyclopent-3-enecarbonitrile 
• 17283-16-8 3,4-dimethylphenylacetic acid 
• 17283-17-9 (3,4-dimethyl-phenyl)-acetic acid amide 
• 105337-17-5 (3,4-dimethyl-phenyl)-acetic acid ethyl ester 
• 17283-14-6 3,4-dimethylphenethylamine 
• 42191-49-1 2-(3,4-Dimethyl-phenyl)-N-hydroxy-acetamidine 
• 178372-09-3 3-cyano-3-(3,4-dimethyl-phenyl)-pentanedioic acid diethyl ester 
• 153742-14-4 methyl 2-cyano-2-(3,4-dimethylphenyl) acetate 
• 92249-71-3 1-(3,4-Dimethyl-phenyl)-cyclopentanecarbonitrile 
• 75161-66-9 4-(3,4-dimethoxy-phenyl)-1-methyl-piperidine-4-carbonitrile 
• 855639-22-4 4-(3,4-dimethyl-phenyl)-1-methyl-piperidine-4-carbonitrile 
• 874352-65-5 1-benzyl-4-(3,4-dimethyl-phenyl)-piperidine-4-carbonitrile 
• 219650-77-8 (4-Methylsulfonyloxyimino-cyclohexa-2,5-dienylidene)-(3,4-dimethylphenyl)-acetonitrile 

Relevant articles and documents

Structure-activity relationships of simplified resiniferatoxin analogues with potent VR1 agonism elucidates an active conformation of RTX for VR1 binding

We previously described a series of N-(3-acyloxy-2-benzylpropyl) homovanillate and N′-(4-hydroxy-3-methoxybenzyl) thiourea derivatives that were potent VR1 agonists with high-affinities and excellent analgesic profiles. The design of these simplified RTX analogues was based on our RTX-derived pharmacophore model which incorporates the 4-hydroxy-3- methoxyphenyl (A-region), C20-ester (B-region), orthophenyl (C1-region) and C3-keto (C2-region) groups of RTX. For the purpose of optimizing the spatial arrangement of the four principal pharmacophores on the lead agonists (1-4), we have modified the distances in the parent C-region, 3-acyloxy-2-benzylpropyl groups, by lengthening or shortening one carbon to vary the distances between the pharmacophores. We find that two of the amides, 4 and 19, possess EC50 values i) and calcium influx (EC50) values. The binding affinities of the agonists correlated best with the RMS values derived from RTX conformation E (r2=0.92), predicting a model of the active conformation of RTX and related vanilloids for binding to VR1. Poorer correlation was obtained between any of the conformations and the EC 50 values for calcium influx.

188. Addition of Carbon Nucleophiles to Tricarbonylchromium Complexes of 1,2-Dihydrocyclobutabenzene, Indane, 1,2,3,4-Tetrahydronaphthalene and ortho-Xylene

3-Substituted 1,2-dihydrocyclobutabenzenes (bicycloocta-1,3,5-triene) are readily accessible from (1) via a two-step sequence which involves addition of a nucleophile and oxidation of the intermediate anionic