1,3,6-HEXANETRICARBONITRILE CAS#: 1772-25-4; ChemWhat Code: 112490

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1,3,6-HEXANETRICARBONITRILE
IUPAC Namepyridihexane-1,3,6-tricarbonitrile
Molecular Structure136-HEXANETRICARBONITRILE-CAS-1772-25-4
CAS Registry Number 1772-25-4
MDL NumberMMFCD00131222
Synonyms1,3,6-Hexanetricarbonitrile
1772-25-4
hexane-1,3,6-tricarbonitrile
1,3,6-TRICYANOHEXANE
4-Cyanosuberonitrile
SJY3YNQ3SI
DTXSID4041234
HSDB 5855
UNII-SJY3YNQ3SI
EINECS 217-199-7
(+/-)-1,3,6-HEXANETRICARBONITRILE, TECH. , 80+%
SCHEMBL1323168
CHEMBL3183751
DTXCID2021234
BAA77225
Tox21_300976
MFCD00129792
AKOS022182701
1,3,6-TRICYANOHEXANE [HSDB]
s12371
NCGC00248239-01
NCGC00254878-01
BS-21827
CAS-1772-25-4
CS-0198995
H1504
NS00025841
Q27289244
Molecular FormulaC9H11N3
Molecular Weight161.2
InChIInChI=1S/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2
InChI KeyLNLFLMCWDHZINJ-UHFFFAOYSA-N
Isomeric SMILESC(CC#N)CC(CCC#N)C#N  
Patent Information
Patent IDTitlePublication Date
CN115784927Preparation method of alkane trinitrile2023
US2021/408602ELECTROLYTE AND ELECTROCHEMICAL DEVICE2021
US4128571Thermal conversion of 4-cyano-suberonitrile to acrylonitrile1978
US5132427Process for the preparation of amines1992

Physical Data

AppearanceLight yellow to yellow oily liquid
Boiling Point, °CPressure (Boiling Point), Torr
186 – 2000.2

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1
Chemical shifts13Cchloroform-d1
Chemical shifts1Hchloroform-d1400

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1,3,6-Hexanetricarbonitrile CAS 1772-25-4
Route of Synthesis (ROS) of 1,3,6-Hexanetricarbonitrile CAS 1772-25-4
ConditionsYield
With water; sodium chloride In dimethyl sulfoxide at 160℃; Reagent/catalyst; Temperature; Solvent;

Experimental Procedure
4-8 Preparation of 1,3,6-hexane trinitrile
Take 50 grams of 2,5-dicyano-2-cyanoethyl-pentanoic acid ethyl ester prepared in Example 1, add 100 grams of DMSO, add 8 grams of water, 2.5 grams of NaCl, and raise the temperature to 160°C.After the gas no longer overflowed, the DMSO and water were removed by concentration under reduced pressure, and then the distillation was continued to obtain a product of 1 mmHg, a fraction at 195-196°C of 32.0 g, a yield of 92.8%, and a GC purity of 99.5%.
92.8%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (97.62%): Harmful if swallowed [Warning Acute toxicity, oral]
H332 (92.86%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement CodesP261, P264, P270, P271, P301+P317, P304+P340, P317, P330, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight161.206
logP0.107
HBA3
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)71.37
Rotatable Bond (RotB)5
Matching Veber Rules2
Use Pattern
1,3,6-HEXANETRICARBONITRILE CAS#: 1772-25-4 is an important electrolyte additive, and the composition of the electrolyte restricts the application of positive and negative electrode materials at high voltages. Traditional organic carbonates, such as linear carbonates like DEC, DMC, EMC, and cyclic carbonates like PC, EC, tend to undergo decomposition at high voltages [2,3]. Therefore, the development of novel organic solvents with a wide electrochemical window, high lithium salt solubility, and low toxicity has become a key focus in the development of high-voltage electrolytes. Nitrile-based organic solvents typically possess a wide electrochemical window, high anodic stability, low viscosity, and high boiling points, among other excellent characteristics [4]. Additionally, the decomposition products of solvents containing nitrile groups are generally carboxylates, aldehydes, or corresponding organic amines, eliminating the generation of toxic CN- ions during usage [5-7]. Nitrile solvents demonstrate a broad electrochemical window and are considered promising new organic solvents. However, in terms of the electrochemical performance of lithium-ion batteries, nitrile solvents still face compatibility issues with the negative electrode. The formation of a mixed system with carbonate solvents or the addition of mixed salts like LiBOB can partially alleviate this issue.

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