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Cas Database |
| Name |
Propanedinitrile,2-methyl- |
EINECS | N/A |
| CAS No. | 3696-36-4 | Density | 0.98 g/cm3 |
| PSA | 47.58000 | LogP | 0.66966 |
| Solubility | N/A | Melting Point |
36-37 °C(Solv: benzene (71-43-2); ligroine (8032-32-4)) |
| Formula | C4H4N2 | Boiling Point | 197.5 °C at 760 mmHg |
| Molecular Weight | 80.0892 | Flash Point | 81.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Malononitrile,methyl- (7CI,8CI);Propanedinitrile, methyl- (9CI);1,1-Dicyanoethane;2-Methylmalononitrile;Methylmalononitrile;Methylpropanedinitrile; |
Article Data | 32 |
Propanedinitrile,2-methyl- Specification
The Propanedinitrile,2-methyl-, with the CAS registry number 3696-36-4, is also known as 1,1-Dicyanoethane. This chemical's molecular formula is C4H4N2 and molecular weight is 80.09. Its systematic name is called methylpropanedinitrile. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of Propanedinitrile,2-methyl-: (1)ACD/LogP: -0.15; (2)ACD/LogD (pH 5.5): -0.15; (3)ACD/LogD (pH 7.4): -0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.67; (7)ACD/KOC (pH 7.4): 19.67; (8)#H bond acceptors: 2; (9)Index of Refraction: 1.412; (10)Molar Refractivity: 20.36 cm3; (11)Molar Volume: 81.7 cm3; (12)Surface Tension: 39.8 dyne/cm; (13)Density: 0.98 g/cm3; (14)Flash Point: 81.8 °C; (15)Enthalpy of Vaporization: 43.37 kJ/mol; (16)Boiling Point: 197.5 °C at 760 mmHg; (17)Vapour Pressure: 0.377 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(C#N)C
(2)InChI: InChI=1/C4H4N2/c1-4(2-5)3-6/h4H,1H3
(3)InChIKey: LXUTYOVUICAOGH-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 130mg/kg (130mg/kg) | Pharmacochemistry Library. Vol. 8, Pg. 73, 1985. | |
| rat | LDLo | unreported | 40mg/kg (40mg/kg) | Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965. |
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