Fumaronitrile
Product Information
Molecular Formula
C4H2N2
Molecular Weight
78.07
Description
Fumaronitrile (CAS# 764-42-1) is a useful research chemical.
Synonyms
(E)-but-2-enedinitrile
IUPAC Name
(E)-but-2-enedinitrile
SMILES
C(=CC#N)C#N
InChI
InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
InChI Key
KYPOHTVBFVELTG-OWOJBTEDSA-N
Boiling Point
186 °C
Melting Point
95-98 °C
Flash Point
186°C
Purity
95 %
Density
1.041 g/cm3
Solubility
Soluble in Benzene, Acetone, Ether, Ethanol
Appearance
Brown crystalline solid
Refractive Index
1.4920 (589.3 nm 20°C)
LogP
0.58976
Vapor Pressure
0.19 [mmHg]
Safety Information
Hazards
H301+H311+H331:
Toxic if swallowed.
Toxic in contact with skin.
Toxic if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Toxic if swallowed.
Toxic in contact with skin.
Toxic if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P270, P271, P301+P310, P304+P340, P311, P321, P330, P403+P233, P405, and P501
Signal Word
Danger
Computed Properties
XLogP3
-0.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
78.021798072 g/mol
Monoisotopic Mass
78.021798072 g/mol
Topological Polar Surface Area
47.6Ų
Heavy Atom Count
6
Formal Charge
0
Complexity
119
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113851622-A | Protective layer of battery system and electrochemical device | 2021-09-14 |
| CN-113299971-A | Lithium ion battery and application thereof | 2021-05-20 |
| CN-113299972-A | Lithium ion battery and application thereof | 2021-05-20 |
| CN-113241478-A | Electrolyte solution, electrochemical device, and electricity-consuming apparatus | 2021-05-08 |
| CN-113036081-A | Electrochemical device and electronic device | 2021-03-05 |
| CN-113013480-A | Electrochemical device and electronic device including the same | 2021-02-20 |
| CN-112838269-A | Electrolyte solution, electrochemical device and electronic apparatus including the same | 2021-01-11 |
| CN-112271336-A | Electrolyte and lithium secondary battery | 2020-11-25 |
| CN-112271336-B | Electrolyte and lithium secondary battery | 2020-11-25 |
| CN-112054240-A | Electrolyte solution and lithium ion secondary battery | 2020-09-17 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 25622337 | 2015-05-01 | Population-based in vitro hazard and concentration-response assessment of chemicals: the 1000 genomes high-throughput screening study | Environmental health perspectives |
| 22819497 | 2012-11-01 | Ultrabright and ultrastable near-infrared dye nanoparticles for in vitro and in vivo bioimaging | Biomaterials |
| 20397663 | 2010-05-21 | 2H-Azirines from a concerted addition of alkylcarbenes to nitrile groups | Organic letters |
| 19146451 | 2009-02-11 | Synthesis, structural characterization, and unusual field-effect behavior of organic transistor semiconductor oligomers: inferiority of oxadiazole compared with other electron-withdrawing subunits | Journal of the American Chemical Society |
