CAS No.4513-77-3,2-OXOCYCLOHEXANECARBONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4513-77-3
Name:	2-OXOCYCLOHEXANECARBONITRILE
Article Data:	22

Formula:	C₇H₉NO
Molecular Weight:	123.155
Synonyms:	2-Cyanocyclohexanone;2-Oxocyclohexane-1-carbonitrile;2-Oxocyclohexanecarbonitrile;NSC 2841;a-Cyanocyclohexanone;
EINECS:	604-604-1
Density:	1.05 g/cm³
Melting Point:	290 °C
Boiling Point:	270.8 °C at 760 mmHg
Flash Point:	117.6 °C
Hazard Symbols:	Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	40.86000
LogP:	1.26928

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Specification

The Cyclohexanecarbonitrile,2-oxo-, with the CAS registry number 4513-77-3, is also known as 2-Cyanocyclohexanone and a-Cyanocyclohexanone. This chemical's molecular formula is C₇H₉NO and molecular weight is 123.1525. What's more, its IUPAC name is 2-Oxocyclohexane-1-carbonitrile.

Physical properties about Cyclohexanecarbonitrile,2-oxo- are: (1) ACD/LogP: -0.33; (2) # of Rule of 5 Violations: 0; (3) #H bond acceptors: 2; (4) #H bond donors: 0; (5) #Freely Rotating Bonds: 0; (6) Polar Surface Area: 40.86 Å²; (7) Index of Refraction: 1.465; (8) Molar Refractivity: 32.44 cm³; (9) Molar Volume: 117.2 cm³; (10) Polarizability: 12.86×10^-24 cm³; (11) Surface Tension: 39.1 dyne/cm; (12) Density: 1.05 g/cm³; (13) Flash Point: 117.6 °C; (14) Enthalpy of Vaporization: 50.9 kJ/mol; (15) Boiling Point: 270.8 °C at 760 mmHg; (16) Vapour Pressure: 0.0067 mmHg at 25 °C.

Preparation of Cyclohexanecarbonitrile,2-oxo-: this chemical is prepared by 2-Pyrrolidin-1-yl-cyclohex-1-enecarbonitrile. This reaction needs reagent 1 N HCl and solvent diethyl ether at temperature of 35 – 40 °C. The reaction time is 4 hours. The yield is 66 %. And the reaction equation is as followed:

Cyclohexanecarbonitrile,2-oxo- is prepared by 2-Pyrrolidin-1-yl-cyclohex-1-enecarbonitrile

Use of Cyclohexanecarbonitrile,2-oxo-: it is used to produce other chemicals. For example, it is used to produce (2S)-1-((2R/S)-2-Cyanocyclohexylideneamino)-2-methoxymethylpyrrolidine. The reaction occurs with reagent p-TsOH and solvent cyclohexane by heating for 12 hours. The yield is 87 %. And the reaction equation is as followed:

Cyclohexanecarbonitrile,2-oxo- is used to produce (2S)-1-((2R/S)-2-Cyanocyclohexylideneamino)-2-methoxymethylpyrrolidine

When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed. What's more, it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCCCC1C#N
(2) InChI: InChI=1/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2
(3) InChIKey: RWMVCOUKVCLWIC-UHFFFAOYAV