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| CAS No.: | 13218-13-8 |
|---|---|
| Name: | Nitroacetonitrile |
| Molecular Structure: | |
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| Formula: | C2H2N2O2 |
| Molecular Weight: | 86.0501 |
| Synonyms: | NITROACETONITRILE; |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 224.4 °C at 760 mmHg |
| Flash Point: | 89.5 °C |
| PSA: | 69.61000 |
| LogP: | 0.30988 |
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- Total:19 Page 1 of 1 1
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Specification
This chemical is called Nitroacetonitrile. With the molecular formula of C2H2N2O2, its molecular weight is 86.05. The CAS registry number of this chemical is 13218-13-8.
Other characteristics of the Nitroacetonitrile can be summarised as followings: (1)ACD/LogP: -0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): -2.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.423; (14)Molar Refractivity: 17.25 cm3; (15)Molar Volume: 67.7 cm3; (16)Polarizability: 6.83×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 89.5 °C; (20)Enthalpy of Vaporization: 46.09 kJ/mol; (21)Boiling Point: 224.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0915 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)CC#N
2.InChI: InChI=1/C2H2N2O2/c3-1-2-4(5)6/h2H2
3.InChIKey: DWBOSISZPCOPFS-UHFFFAOYAF
4.Std. InChI: InChI=1S/C2H2N2O2/c3-1-2-4(5)6/h2H2
5.Std. InChIKey: DWBOSISZPCOPFS-UHFFFAOYSA-N