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| CAS No.: | 16849-88-0 |
|---|---|
| Name: | (DIMETHYLAMINOMETHYLENE)MALONONITRILE |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C6H7N3 |
| Molecular Weight: | 121.142 |
| Synonyms: | Malononitrile,[(dimethylamino)methylene]- (6CI,7CI,8CI);Propanedinitrile,[(dimethylamino)methylene]- (9CI);NSC 168421;[(Dimethylamino)methylene]malononitrile;[(Dimethylamino)methylene]propanedinitrile; |
| EINECS: | 240-873-7 |
| Density: | 1.053g/cm3 |
| Melting Point: | 84-85 °C(lit.) |
| Boiling Point: | 413.3 °C at 760 mmHg |
| Flash Point: | 209.1 °C |
| Appearance: | Green Solid |
| Hazard Symbols: | R20/21:Harmful by inhalation and in contact with skin.; |
| Risk Codes: | 20/21/22 |
| Safety: | 36 |
| PSA: | 50.82000 |
| LogP: | 0.47906 |
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Specification
The Propanedinitrile,2-[(dimethylamino)methylene]-, with CAS registry number 16849-88-0, belongs to the following product categories: (1)Aminetertiary; (2)Miscellaneous Reagents; (3)C6 to C7; (4)Cyanides/Nitriles; (5)Nitrogen Compounds. It has the systematic name of [(dimethylamino)methylidene]propanedinitrile. This chemical is a kind of green solid. And the chemical formula of this chemical is C6H7N3.
Physical properties of Propanedinitrile,2-[(dimethylamino)methylene]-: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.13; (8)ACD/KOC (pH 7.4): 33.13; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.82 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 33.29 cm3; (15)Molar Volume: 115 cm3; (16)Polarizability: 13.19×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.053 g/cm3; (19)Flash Point: 209.1 °C; (20)Enthalpy of Vaporization: 66.6 kJ/mol; (21)Boiling Point: 413.3 °C at 760 mmHg; (22)Vapour Pressure: 4.86E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by malononitrile and N,N-dimethyl-thioformamide. This reaction will need reagents AgOCOCF3, triethylamine and solvent acetonitrile. The reaction time is 1 hour(s). The yield is about 48%.
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When you are using this chemical, please be cautious about it as the following:
The Propanedinitrile,2-[(dimethylamino)methylene]- is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: N#C/C(C#N)=C\N(C)C
(2)InChI: InChI=1/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3
(3)InChIKey: LBUDLOYYNHQKQI-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C6H7N3/c1-9(2)5-6(3-7)4-8/h5H,1-2H3
(5)Std. InChIKey: LBUDLOYYNHQKQI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09600, |