4-Propyl-4'-cyanobiphenyl

The (1,1'-Biphenyl)-4-carbonitrile, 4'-propyl-, with the CAS registry number 58743-76-3, is also known as 4-(4'-Propylphenyl)benzonitrile. It belongs to the product category of Biphenyl & Diphenyl Ether. Its EINECS registry number is 261-415-2. This chemical's molecular formula is C₁₆H₁₅N and molecular weight is 221.30. What's more, its systematic name is called 4'-Propyl-4-biphenylcarbonitrile. It should be stored in a cool, dry and well-ventilated place.

Physical properties about (1,1'-Biphenyl)-4-carbonitrile, 4'-propyl- are: (1)ACD/LogP: 5.075; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.08; (4)ACD/LogD (pH 7.4): 5.08; (5)ACD/BCF (pH 5.5): 4237.92; (6)ACD/BCF (pH 7.4): 4237.92; (7)ACD/KOC (pH 5.5): 13737.55; (8)ACD/KOC (pH 7.4): 13737.55; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 69.911 cm³; (15)Molar Volume: 208.915 cm³; (16)Polarizability: 27.715×10^-24cm³; (17)Surface Tension: 45.81 dyne/cm; (18)Density: 1.059 g/cm³; (19)Flash Point: 176.998 °C; (20)Enthalpy of Vaporization: 61.4 kJ/mol; (21)Boiling Point: 367.463 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of  The reaction occurs with reagent acetic anhydride and other condition of heating for 2 hours. The yield is 71 %.

Uses of (1,1'-Biphenyl)-4-carbonitrile, 4'-propyl-: (1) it is used as intermediates of liquid crystals; (2) it is used to produce other chemicals. For example, it can produce 4-Propylphenyl-4'-benzoic acid. This reaction needs reagent KOH and solvent bis-(2-hydroxy-ethyl) ether at temperature of 100 °C. The reaction time is 12 hours. The yield is 69 %.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting 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: N#Cc2ccc(c1ccc(cc1)CCC)cc2
(2) InChI: InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3
(3) InChIKey: XFMPTZWVMVMELB-UHFFFAOYSA-N