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| CAS No.: | 764-42-1 |
|---|---|
| Name: | FUMARONITRILE |
| Molecular Structure: | |
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| Formula: | C4H2N2 |
| Molecular Weight: | 78.0733 |
| Synonyms: | 2-Butenedinitrile,(E)-;Fumaronitrile (6CI,8CI);(E)-1,2-Dicyanoethylene;(E)-2-Butenedinitrile;Fumaric dinitrile;Fumaric nitrile;Fumarodinitrile;NSC 17555;trans-1,2-Dicyanoethene;trans-1,2-Dicyanoethylene;trans-Butenedinitrile;trans-Dicyanobutene;trans-Dicyanoethylene; |
| EINECS: | 212-122-3 |
| Density: | 1.041 g/cm3 |
| Melting Point: | 93-95 °C(lit.) |
| Boiling Point: | 187.3 °C at 760 mmHg |
| Flash Point: | 82.6 °C |
| Solubility: | Water solubility: slight |
| Appearance: | brown crystalline solid |
| Hazard Symbols: |
 T
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| Risk Codes: | 23/25 |
| Safety: | 36/37/39-45 |
| Transport Information: | UN 3439 6.1/PG 3 |
| PSA: | 47.58000 |
| LogP: | 0.58976 |
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Consensus Reports
Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
Specification
The Fumaronitrile, with the CAS registry number 764-42-1, is also known as 2-Butenedinitrile, (E)-. It belongs to the product categories of Dinitriles; Dinitriles & Trinitriles. Its EINECS registry number is 212-122-3. This chemical's molecular formula is C4H2N2 and molecular weight is 78.07208. Its IUPAC name is called (E)-but-2-enedinitrile. This chemical's classification code is Mutation data. This chemical can be used in organic synthesis.
Physical properties of Fumaronitrile: (1)ACD/LogP: -0.19; (2)ACD/LogD (pH 5.5): -0.19; (3)ACD/LogD (pH 7.4): -0.19; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.81; (7)ACD/KOC (pH 7.4): 18.81; (8)#H bond acceptors: 2; (9)Index of Refraction: 1.458; (10)Molar Refractivity: 20.46 cm3; (11)Molar Volume: 74.9 cm3; (12)Surface Tension: 45.9 dyne/cm; (13)Density: 1.041 g/cm3; (14)Flash Point: 82.6 °C; (15)Enthalpy of Vaporization: 42.35 kJ/mol; (16)Boiling Point: 187.3 °C at 760 mmHg; (17)Vapour Pressure: 0.635 mmHg at 25°C.
Preparation: this chemical can be prepared by fumaric acid. By esterification, this chemical can obtain fumaric acid diethyl ester. At last, it will get fumaric nitrile via amidation.
Uses of Fumaronitrile: it can be used to produce succinonitrile at temperature of 140 °C. This reaction will need reagent copper and diethyl ether.
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When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is toxic by inhalation and if swallowed. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(=CC#N)C#N
(2)Isomeric SMILES: C(=C/C#N)\C#N
(3)InChI: InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H/b2-1+
(4)InChIKey: KYPOHTVBFVELTG-OWOJBTEDSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 38mg/kg (38mg/kg) | Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969. | |
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05718, | |
| rat | LD50 | oral | 132mg/kg (132mg/kg) | Toxicology Letters. Vol. 12, Pg. 157, 1982. |