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62957-60-2

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Basic Information
CAS No.: 62957-60-2
Name: 2-ethoxyacetonitrile
Article Data: 12
Molecular Structure:
Molecular Structure of 62957-60-2 (2-ethoxyacetonitrile)
Formula: C4H7NO
Molecular Weight: 85.1057
Synonyms: Ethoxyacetonitrile;Acetonitrile, 2-ethoxy-;
Density: 0.902g/cm3
Boiling Point: 130.4 °C at 760 mmHg
Flash Point: 46.2 °C
PSA: 33.02000
LogP: 0.54648
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Specification

The 2-Ethoxyacetonitrile with CAS registry number of 62957-60-2 is also called Ethoxyacetonitrile. Its IUPAC name is 2-Ethoxyacetonitrile.

Physical properties about this chemical are: (1) ACD/LogP: -0.07; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.07; (4) ACD/LogD (pH 7.4): -0.07; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 21.71; (8) ACD/KOC (pH 7.4): 21.71; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 33.02 Å2; (13) Index of Refraction: 1.387; (14) Molar Refractivity: 22.23 cm3; (15) Molar Volume: 94.3 cm3; (16) Polarizability: 8.81×10-24 cm3; (17) Surface Tension: 29.2 dyne/cm; (18) Density: 0.902 g/cm3; (19) Flash Point: 46.2 °C; (20) Enthalpy of Vaporization: 36.81 kJ/mol; (21) Boiling Point: 130.4 °C at 760 mmHg; (22) Vapour Pressure: 9.72 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCOCC;
(2) InChI: InChI=1/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3;
(3) InChIKey: WPYUCWSMVJJWFI-UHFFFAOYAG;
(4) Std. InChI: InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3;
(5) Std. InChIKey: WPYUCWSMVJJWFI-UHFFFAOYSA-N