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Nitroacetonitrile

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Name

Nitroacetonitrile

EINECS N/A
CAS No. 13218-13-8 Density 1.27 g/cm3
PSA 69.61000 LogP 0.30988
Solubility N/A Melting Point N/A
Formula C2H2N2O2 Boiling Point 224.4 °C at 760 mmHg
Molecular Weight 86.0501 Flash Point 89.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13218-13-8 (Nitroacetonitrile) Hazard Symbols N/A
Synonyms

NITROACETONITRILE;

Article Data 16

Nitroacetonitrile 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

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