1,3,6-HEXANETRICARBONITRILE
1,3,6-hexanetricarbonitrile
CAS: 1772-25-4
Molecular Formula: C9H11N3
1,3,6-HEXANETRICARBONITRILE - Names and Identifiers
| Name | 1,3,6-hexanetricarbonitrile |
| Synonyms | HTCN HSDB 5855 4-Cyanosuberonitrile 1,3,6-Tricyanohexane 1,3,6-Hexanetricarbonitrile 1,3,6-HEXANETRICARBONITRILE 1,3,6-hexanetricarbonitrile hexane-1,3,6-tricarbonitrile 1,3,6-HEXANETRICARBONITRILE (HTCN) |
| CAS | 1772-25-4 |
| EINECS | 217-199-7 |
| InChI | InChI=1/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2 |
| InChIKey | LNLFLMCWDHZINJ-UHFFFAOYSA-N |
1,3,6-HEXANETRICARBONITRILE - Physico-chemical Properties
| Molecular Formula | C9H11N3 |
| Molar Mass | 161.2 |
| Density | 1.04g/mLat 25°C(lit.) |
| Boling Point | 255-260°C2mm Hg(lit.) |
| Flash Point | 185°F |
| Water Solubility | 16.85g/L at 20℃ |
| Vapor Presure | 2Pa at 25℃ |
| Appearance | clear liquid |
| Color | Light yellow to Yellow to Orange |
| Storage Condition | Room Temprature |
| Refractive Index | n20/D 1.466(lit.) |
1,3,6-HEXANETRICARBONITRILE - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | 20/22 - Harmful by inhalation and if swallowed. |
| Safety Description | S23 - Do not breathe vapour. S36 - Wear suitable protective clothing. |
| UN IDs | 3276 |
| WGK Germany | 3 |
| HS Code | 29269090 |
| Hazard Class | 6.1 |
| Packing Group | III |
1,3,6-HEXANETRICARBONITRILE - Reference Information
| LogP | -0.34 at 30℃ |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Main use | 1,3, 6-hexanedionitrile is an important intermediate for many industrial applications. For example, the tricarboxyl group that can be used as a detergent can be obtained by hydrolysis. The corresponding hydrogenation of the trisonitrile produces 1,3, 6-triaminohexane, which is then able to form 1,3, 6-triisocyanate hexane by phosgenation in an additional step. This compound is used as an important basic structural unit in polyurethane (PU) chemistry, such as in the preparation of polyurethane adhesives or polyurethane coatings. 1,3, 6-hexane trisonitrile is an important electrolyte additive. The composition of the electrolyte limits the application of positive and negative electrode materials at high voltage. Traditional organic carbonates (such as chain carbonate DEC,DMC,EMC and cyclic carbonate PC,EC, etc.) will decompose at high voltage [2,3]. Therefore, the development of new organic solvents with wide electrochemical window, high solubility and low toxicity to lithium salts has become one of the focuses in the development of high voltage electrolytes. Nitrile organic solvents usually have excellent characteristics such as wide electrochemical window, high anode stability, low viscosity and high boiling point [4]. In addition, the decomposition products of organic solvents containing nitrile groups are generally carboxylates, aldehydes or corresponding organic amines, and there will be no highly toxic CN-ions during use [5~7]. Nitrile solvents have a wide electrochemical window and are promising new organic solvents. However, judging from the electrochemical performance of lithium ion batteries, nitrile solvents still have compatibility problems with negative electrodes. Forming a blend system with carbonate solvents or adding blend salt LiBOB can improve this problem to a certain extent. |
| synthesis method | 1-amino -2-cyano -1-cyclopentene preparation: toluene is used as solvent under argon protection and alkaline conditions; Heat to 50-70 ℃; Add adipononitrile under stirring and control the temperature to 50-80 ℃; When light yellow solid is precipitated, stir at high speed to make the reaction system fully mix and heat the reaction, after the reaction is over, the product 1-amino-2-cyano-1-cyclopentene is collected; crude product preparation: take sodium hydroxide aqueous solution, and then add toluene, tert-butylcatechol ammonium chloride, benzyltriethylammonium chloride and 1-amino-2-cyano-1-cyclopentene obtained in one step, stir evenly to obtain a mixed solution; then add acrylonitrile to the mixed solution, and control the temperature of the mixed solution during the addition process; then, the mixed solution after adding acrylonitrile is reacted at a certain temperature to obtain the reaction solution; then, the reaction solution is cooled to room temperature, and then pure water is added, and then the reaction solution is separated to obtain the aqueous phase and the organic phase; Then, the organic phase is dried and concentrated under reduced pressure to obtain brown oil, that is, crude product; the crude product is purified: the crude product obtained in the two steps is subjected to reduced pressure distillation treatment to obtain an orange-yellow liquid, the orange-yellow liquid is dissolved with ethyl acetate, and then a strong oxidant is added and stirred; then filtration is carried out, and the filter cake is washed with ethyl acetate, and the filtrate is separated to obtain an aqueous phase and an organic phase. The organic phase is washed once and then dried, and then concentrated to obtain a light yellow oil, namely 1,3,6-hexane trinitrile finished product; |
| references | [1] yuan yongkun; Bian fujiang; Ma Xin; Zhang Yuquan, a preparation method of 1,3, 6-hexanedionitrile, CN104387291A[2] yang l, ravdel B, lucht B l. Electrochem. solid-state lett, 2010,13(8): a95.[3] Oh S W,Park S H,Kim J H,Bae Y C,Sun Y K. J. Power Sources,2006,157(1): 464.[4] Yin C G, Ma YL, Cheng X Q, yin G P. chemical progress (Progress in Chemistry),2013,25(1): 54.[5] Ue M,Ida K,Mori S. J. Electrochem. Soc. ,1994,141(11):2989.[6] Wang Q,Zakeeruddin S M,Exnar I. J. Electrochem. Soc. ,2004,151(10): A1598.[7] Garcia B,Armand M. J. Power Sources,2004,132: 206. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 21:11:58
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