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| CAS No.: | 96-16-2 |
|---|---|
| Name: | 3-amino-2-methylpropiononitrile |
| Molecular Structure: | |
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| Formula: | C4H8N2 |
| Molecular Weight: | 84.1209 |
| Synonyms: | Propionitrile,3-amino-2-methyl- (6CI,8CI);2-Methyl-3-aminopropionitrile;3-Amino-2-methylpropanenitrile;3-Amino-2-methylpropionitrile;b-Aminoisobutyronitrile; |
| EINECS: | 202-484-0 |
| Density: | 0.914 g/cm3 |
| Boiling Point: | 186.5 °C at 760 mmHg |
| Flash Point: | 66.6 °C |
| PSA: | 49.81000 |
| LogP: | 0.80508 |
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Specification
The Propanenitrile,3-amino-2-methyl- is an organic compound with the formula C4H8N2. The IUPAC name of this chemical is 3-amino-2-methylpropanenitrile. With the CAS registry number 96-16-2 and EINECS 202-484-0, it is also named as 2-Cyanopropylamine. The other registry number is 60585-33-3.
The other characteristics of Propanenitrile,3-amino-2-methyl- can be summarized as: (1)ACD/LogP: -0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.33; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6.51; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.434; (13)Molar Refractivity: 23.98 cm3; (14)Molar Volume: 91.9 cm3; (15)Polarizability: 9.5×10-24 cm3; (16)Surface Tension: 36.4 dyne/cm; (17)Enthalpy of Vaporization: 42.27 kJ/mol; (18)Vapour Pressure: 0.662 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 84.068748; (21)MonoIsotopic Mass: 84.068748; (22)Topological Polar Surface Area: 49.8; (23)Heavy Atom Count: 6; (24)Complexity: 68.9.
People can use the following data to convert to the molecule structure.
1. SMILES:N#CC(C)CN
2. InChI:InChI=1/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3
3. InChIKey:GDIMNXJSMJSDSB-UHFFFAOYAU
4. Std. InChI:InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3
5. Std. InChIKey:GDIMNXJSMJSDSB-UHFFFAOYSA-N