Cyclobutanecarbonitrile,1-(4-chlorophenyl)- (28049-61-8)

The IUPAC name of 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile is 1-(4-Chlorophenyl)cyclobutane-1-carbonitrile. With the CAS registry number 28049-61-8, it is also named as Cyclobutanecarbonitrile,1-(4-chlorophenyl)-. The product's categories are Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals; C10 to C27; Cyanides / Nitriles; Nitrogen Compounds. Besides, it is colourless oil, which should be stored in closed container in a cool and dry place. You should keep container tightly sealed. In addition, its molecular formula is C₁₁H₁₀ClN and molecular weight is 191.66.

The other characteristics of this product can be summarized as: (1)EINECS: 248-799-7; (2)ACD/LogP: 2.70; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.7; (5)ACD/LogD (pH 7.4): 2.7; (6)ACD/BCF (pH 5.5): 65.86; (7)ACD/BCF (pH 7.4): 65.86; (8)ACD/KOC (pH 5.5): 697.21; (9)ACD/KOC (pH 7.4): 697.21; (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: 1.576; (15)Molar Refractivity: 52.63 cm³; (16)Molar Volume: 158.8 cm³; (17)Polarizability: 20.86×10^-24cm³; (18)Surface Tension: 47.6 dyne/cm; (19)Density: 1.2 g/cm³; (20)Flash Point: 136.4 °C; (21)Enthalpy of Vaporization: 56.04 kJ/mol; (22)Boiling Point: 318.9 °C at 760 mmHg; (23)Vapour Pressure: 0.000351 mmHg at 25 °C.

Preparation of 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile: this chemical can be prepared by 1,3-Dibromo-propane and (4-Chloro-phenyl)-acetonitrile.



This reaction needs KOH, Diethyl ether and Dimethylsulfoxide at temperature of 20 - 25 °C. The reaction time is 1 hour. The yield is 74 %.

Uses of 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile: it is used for producting 1-(p-Chlorophenyl)cyclobutanecarboxylic acid.



This reaction needs KOH and Bis-(2-hydroxy-ethyl) ether. The yield is 73 %.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. Moreover, this product is irritating to eyes, respiratory system and skin. Please wear suitable protective clothing, gloves and eye/face protection. And 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:Clc1ccc(cc1)C2(C#N)CCC2
(2)InChI:InChI=1/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
(3)InChIKey:XQONXPWVIZZJIL-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
(5)Std. InChIKey:XQONXPWVIZZJIL-UHFFFAOYSA-N