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27394-99-6

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Basic Information
CAS No.: 27394-99-6
Name: N-(1-cyanoethyl)formamide
Article Data: 7
Molecular Structure:
Molecular Structure of 27394-99-6 (N-(1-cyanoethyl)formamide)
Formula: C4H6N2O
Molecular Weight: 98.1044
Synonyms: 2-(Formylamino)propionitrile;N-(1-Cyanoethyl)formamide;N-(1-Cyanoethyl)formamide;
EINECS: 248-440-4
Density: 1.038 g/cm3
Boiling Point: 323.8 °C at 760 mmHg
Flash Point: 149.6 °C
PSA: 56.38000
LogP: 0.48478
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Specification

The Formamide, N-(1-cyanoethyl)-, with the CAS registry number 27394-99-6 and EINECS registry number 248-440-4, has the systematic name and IUPAC name of N-(1-cyanoethyl)formamide. And the molecular formula of the chemical is C4H6N2O.

The characteristics of Formamide, N-(1-cyanoethyl)- are as followings: (1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.03; (8)ACD/KOC (pH 7.4): 9.03; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.426; (14)Molar Refractivity: 24.23 cm3; (15)Molar Volume: 94.4 cm3; (16)Polarizability: 9.6×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.038 g/cm3; (19)Flash Point: 149.6 °C; (20)Enthalpy of Vaporization: 56.58 kJ/mol; (21)Boiling Point: 323.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000256 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CC(NC=O)C
(2)InChI: InChI=1/C4H6N2O/c1-4(2-5)6-3-7/h3-4H,1H3,(H,6,7)
(3)InChIKey: ONONIESHMTZAKB-UHFFFAOYAZ