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
Canonical 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.
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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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