CAS No.2201-23-2,1-Phenyl-1-cyclohexanecarbonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2201-23-2
Name:	1-Phenyl-1-cyclohexanecarbonitrile
Article Data:	26

Formula:	C₁₃H₁₅N
Molecular Weight:	185.269
Synonyms:	1-Phenylcyclohexanecarbonitrile;1-Phenylcyclohexanenitrile;NSC 106872;
EINECS:	218-608-1
Density:	1.02 g/cm³
Boiling Point:	324.5 °C at 760 mmHg
Flash Point:	120.6 °C
Appearance:	clear colourless to pale brown liquid
Hazard Symbols:	Xn
Risk Codes:	36/37/38-20/21/22
Safety:	36/37/39-26
PSA:	23.79000
LogP:	3.41208

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Specification

The IUPAC name of 1-Phenyl-1-cyclohexanecarbonitrile is 1-Phenylcyclohexane-1-carbonitrile. With the CAS registry number 2201-23-2, it is also named as Cyclohexanecarbonitrile, 1-phenyl-. Besides, it is clear colourless to pale brown liquid, which should be stored in closed containers in a cool and dry warehouse. In addition, its molecular formula is C₁₃H₁₅N and molecular weight is 185.26.

The other characteristics of this product can be summarized as: (1)EINECS: 218-608-1; (2)ACD/LogP: 3.23; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.23; (5)ACD/LogD (pH 7.4): 3.23; (6)ACD/BCF (pH 5.5): 167.52; (7)ACD/BCF (pH 7.4): 167.52; (8)ACD/KOC (pH 5.5): 1360.15; (9)ACD/KOC (pH 7.4): 1360.15; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 1; (13)Polar Surface Area: 23.79 Å²; (14)Index of Refraction: 1.544; (15)Molar Refractivity: 57.07 cm³; (16)Molar Volume: 180.5 cm³; (17)Polarizability: 22.62×10^-24cm³; (18)Surface Tension: 42.2 dyne/cm; (19)Density: 1.02 g/cm³; (20)Flash Point: 120.6 °C; (21)Enthalpy of Vaporization: 56.65 kJ/mol; (22)Boiling Point: 324.5 °C at 760 mmHg; (23)Vapour Pressure: 0.000245 mmHg at 25 °C.

Preparation of 1-Phenyl-1-cyclohexanecarbonitrile: this chemical can be prepared by 1-Phenyl-cyclohexanecarboxylic acid amide.

This reaction needs HCO₂H, CH₂O and CH₃CN by heating. The reaction time is 12 hours. The yield is 92 %.

Uses of 1-Phenyl-1-cyclohexanecarbonitrile: it is used for producting 1-Phenyl-cyclohexanecarboxylic acid.

This reaction needs KOH and Bis-(2-hydroxy-ethyl) ether by heating.

When you are using this chemical, please be cautious about it as the following: 1-Phenyl-1-cyclohexanecarbonitrile is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. Please wear suitable protective clothing, gloves and eye/face protection. Furthermore, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:N#CC2(c1ccccc1)CCCCC2
(2)InChI:InChI=1/C13H15N/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
(3)InChIKey:AUXIEQKHXAYAHG-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C13H15N/c14-11-13(9-5-2-6-10-13)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-10H2
(5)Std. InChIKey:AUXIEQKHXAYAHG-UHFFFAOYSA-N