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Name |
Cyclohexanecarbonitrile, 4-oxo- |
EINECS | N/A |
CAS No. | 34916-10-4 | Density | 1.05 g/cm3 |
PSA | 40.86000 | LogP | 1.26928 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H9NO | Boiling Point | 270.778 °C at 760 mmHg |
Molecular Weight | 123.155 | Flash Point | 117.562 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Cyanocyclohexanone;4-Oxocyclohexanecarbonitrile; |
Article Data | 12 |
The Cyclohexanecarbonitrile, 4-oxo-, with the CAS registry number 34916-10-4, is also known as 4-Oxocyclohexanecarbonitrile and 4-Cyanocyclohexanone. This chemical's molecular formula is C7H9NO and molecular weight is 123.1525. What's more, its IUPAC name is 4-Oxocyclohexane-1-carbonitrile.
Physical properties about Cyclohexanecarbonitrile, 4-oxo- are: (1) ACD/LogP: -0.30; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 14; (6) ACD/KOC (pH 7.4): 14; (7) #H bond acceptors: 2; (8) #H bond donors: 0; (9) #Freely Rotating Bonds: 0; (10) Polar Surface Area: 40.86 Å2; (11) Index of Refraction: 1.465; (12) Molar Refractivity: 32.446 cm3; (13) Molar Volume: 117.258 cm3; (14) Polarizability: 12.862×10-24 cm3; (15) Surface Tension: 39.126 dyne/cm; (16) Density: 1.05 g/cm3; (17) Flash Point: 117.562 °C; (18) Enthalpy of Vaporization: 50.898 kJ/mol; (19) Boiling Point: 270.778 °C at 760 mmHg; (20) Vapour Pressure: 0.007 mmHg at 25 °C.
Preparation of Cyclohexanecarbonitrile, 4-oxo-: this chemical is prepared by cyclohexanone and hydrocyanic acid; sodium salt. This reaction needs reagents Na2S2O8, NaHSO4 and solvent H2O at temperature of 80 °C. The reaction time is 5 hours. The yield is 35 %. And the reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCC(C#N)CC1
(2) InChI: InChI=1/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h6H,1-4H2
(3) InChIKey: QIWQJGMBIABGRX-UHFFFAOYAS