75942-37-9

Basic information

• Product Name: 3 6-DIBUTOXY-1 2-BENZENEDICARBONITRILE
• Synonyms: 3,6-Dibutoxy-1,2-dicyanobenzene;3,6-dibutoxybenzene-1,2-dicarbonitrile;3,6-dibutoxybenzene-1,2-dinitrile
• CAS NO: 75942-37-9
• Molecular Formula: C₁₆H₂₀N₂O₂
• Molecular Weight: 272.34
• Mol File: 75942-37-9.mol
• Article Data: 3

Chemical Properties

• Melting Point: 190-191°C (lit.)
• Boiling Point: 447.4 °C at 760 mmHg
• Flash Point: 173.7 °C
• Appearance: /
• Density: 1.07 g/cm³
• Vapor Pressure: 3.37E-08mmHg at 25°C
• Refractive Index: 1.516
• Storage Temp.: Sealed in dry,Room Temperature
• CAS DataBase Reference: 3 6-DIBUTOXY-1 2-BENZENEDICARBONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 3 6-DIBUTOXY-1 2-BENZENEDICARBONITRILE(75942-37-9)
• EPA Substance Registry System: 3 6-DIBUTOXY-1 2-BENZENEDICARBONITRILE(75942-37-9)

Safety Data

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36
• WGK Germany: 3
• Hazardous Substances Data: 75942-37-9(Hazardous Substances Data)

Usage

Uses

3,6-Dibutoxy-1,2-benzenedicarbonitrile is a stain/dye. Dyes and metabolites.

InChI:InChI=1/C16H20N2O2/c1-3-5-9-19-15-7-8-16(20-10-6-4-2)14(12-18)13(15)11-17/h7-8H,3-6,9-10H2,1-2H3

Upstream product

• 542-69-8 1-iodo-butane 
• 4733-50-0 2,3-dicyano-1,4-hydroquinone 
• 106-51-4 p-benzoquinone 

Downstream Products

• 116453-73-7 1,4,5,8,9,12,13,16-octabutoxy-14-[3-(hydroxymethyl)phenoxy]phtalocyanine 
• 148964-77-6 4,7-dibutoxy-1,3-dihydro-1,3-diiminoisoindole 
• 191282-56-1 C₇₆H₈₈N₈O₈ 
• 191282-59-4 C₆₈H₈₄N₈O₈ 
• 191282-57-2 C₇₂H₈₆N₈O₈ 
• 862428-53-3 [Zn(((C₄H₉O)2C₈H₂N₂)3C₈H₃N₂NH₂)] 
• 1201171-05-2 1,4,8,11,15,18-hexabutoxy-23-[3-(hydroxymethyl)phenoxy]phthalocyanine 
• 1325725-29-8 Ni(C₈H₂N₂(OC₄H₉)2)3(N₂C₁₂H₆) 

Relevant articles and documents

Experimental and theoretical insights into molecular and solid-state properties of isomeric Bis(salicylaldehydes)

A series of five bis(salicylaldehydes), including four isomeric compounds based on a benzene scaffold and a closely related naphthalene derivative, were investigated in order to elucidate the impact of resonance effects and intramolecular hydrogen bonds (HBs) on the macroscopic properties of these systems. Density functional theory (DFT) computations revealed important differences between isomers on the molecular level, which was reflected in different charge distributions, aromatic C-C bond orders, and aromaticity characters. The consequences of these features were evidenced by the UV-vis absorption spectra: for 1,3-diformyl-4,6-dihydroxybenzene (2), the longest wavelength absorption band is observed at 285 nm, while its isomers 1,4-diformyl-2,5-dihydroxybenzene (1), 1,4-diformyl-2,3-dihydroxybenzene (3), and 1,2-diformyl-3,6-dihydroxybenzene (4) are characterized by absorption in the visible range (379-407 nm). The specificity of 2 results from simultaneous lowering and elevation of HOMO and LUMO energy levels, respectively. We have found that the HOMO/LUMO energy variations follow trends observed in isomeric dihydroxybenzenes (HOMO) and phthalaldehydes (LUMO), and these effects operate separately to some extent. Furthermore, theoretical calculations indicate that the UV-vis spectral properties of bis(salicylaldehydes) are directly transferable to the corresponding bis(salicylaldimines) and their boron complexes. Finally, the influence of structural and molecular stabilization effects was analyzed by means of X-ray structural analysis and periodic DFT computations.

Octa-alkoxy Phthalocyanine and Naphthalocyanine Derivatives: Dyes with Q-band Absorption in the Far Red or Near Infrared

The lithium alkoxide-catalysed cyclic tetramerisation of various 3,6-dialkoxy-4,5-dichlorophthalonitriles, 1,4-dialkoxynaphthalene-2,3-dicarbonitriles and 3,6-dialkoxyphthalonitriles to give the corresponding metal-free octa-alkoxyoctachlorophthalocyanines, octa-alkoxynaphthalocyanines and octa-alkoxyphthalocyanines is described.An unexpected trans-alkoxylation reaction occurs during the cyclisation of the first two series of precursors.Metal-free phthalocyanines and naphthalocyanines have been converted into derivatives containing various metal ions.Compounds show Q-band absorption in the region 739-862 nm in toluene solution.The fluorescence spectra of selected examples are reported.The solubility of some of the compounds has been measured in a formulation of liquid crystal materials.