1,3-Dicyanobenzene - CAS 626-17-5
Catalog: |
BB031690 |
Product Name: |
1,3-Dicyanobenzene |
CAS: |
626-17-5 |
Synonyms: |
benzene-1,3-dicarbonitrile |
IUPAC Name: | benzene-1,3-dicarbonitrile |
Description: | 1,3-Dicyanobenzene (CAS# 626-17-5) is a useful research chemical. |
Molecular Weight: | 128.13 |
Molecular Formula: | C8H4N2 |
Canonical SMILES: | C1=CC(=CC(=C1)C#N)C#N |
InChI: | InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H |
InChI Key: | LAQPNDIUHRHNCV-UHFFFAOYSA-N |
Boiling Point: | 288 °C |
Melting Point: | 161-165 °C |
Flash Point: | >150 °C |
Purity: | 95 % |
Density: | 0.992 g/cm3 |
Appearance: | White to pale yellow powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00001795 |
LogP: | 1.42996 |
Vapor Pressure: | 0.01 mmHg |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2021104678-A1 | Organic compound, electroluminescent material, and use thereof | 20200922 |
US-2020395554-A1 | Compound and organic electro-optical device containing the same | 20200515 |
WO-2021127301-A1 | 4-phenyl-n-(phenyl)thiazol-2-amine derivatives and related compounds as aryl hydrocarbon receptor (ahr) agonists for the treatment of e.g. angiogenesis implicated or inflammatory disorders | 20191220 |
WO-2021120982-A1 | Method for preparing m-phenylenediamine | 20191216 |
EP-3831819-A1 | Heterocyclic compound and organic light-emitting device including the same | 20191202 |
PMID | Publication Date | Title | Journal |
23489634 | 20130415 | Synthesis and antimicrobial activity of polyhalo isophthalonitrile derivatives | Bioorganic & medicinal chemistry letters |
22886925 | 20121023 | Unique piezochromic fluorescence behavior of dicyanodistyrylbenzene based donor-acceptor-donor triad: mechanically controlled photo-induced electron transfer (eT) in molecular assemblies | Advanced materials (Deerfield Beach, Fla.) |
22697542 | 20120607 | Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: symmetry adapted cluster-configuration interaction study | The Journal of chemical physics |
22468753 | 20120420 | Photostimulated reduction of nitriles by SmI2 | The Journal of organic chemistry |
21049898 | 20101202 | Solid-state density functional theory investigation of the terahertz spectra of the structural isomers 1,2-dicyanobenzene and 1,3-dicyanobenzene | The journal of physical chemistry. A |
Complexity: | 180 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.037448136 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.037448136 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 47.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
Online Inquiry
Customer Support
Customer Centered
Related Functional Groups
Nitrogen Compounds
Customers Also Viewed
INDUSTRY LEADERS TRUST OUR PRODUCTS