4-tert-Butylbenzonitrile

The Benzonitrile,4-(1,1-dimethylethyl)- with the CAS number 4210-32-6 is also called 4-(1,1-Dimethylethyl)benzonitrile. Both the systematic name and IUPAC name are 4-tert-butylbenzonitrile. Its molecular formula is C₁₁H₁₃N. The EINECS registry number is 224-137-2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C10 to C27; (3)Cyanides/Nitriles; (4)Nitrogen Compounds. It is dye intermediates.

The properties of the Benzonitrile,4-(1,1-dimethylethyl)- are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 204.6; (6)ACD/BCF (pH 7.4): 204.6; (7)ACD/KOC (pH 5.5): 1569.45; (8)ACD/KOC (pH 7.4): 1569.45; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 49.84 cm³; (15)Molar Volume: 166 cm³; (16)Polarizability: 19.75×10^-24cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Enthalpy of Vaporization: 48.26 kJ/mol; (19)Vapour Pressure: 0.0285 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-tert-butyl-benzoic acid. This reaction needs reagent Pb(SCN)₂ at temperature of 200 - 230 °C. The yield is 54%.

Uses: This chemical can react with fluorosulfuric acid methyl ester to prepare 4-(1,1-Dimethylethyl)-N-methyl-benzamid. The temperature of this reaction is 20 °C. The reaction time is 70 hours. The yield is 34%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. You should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
(3)InChIKey: IIZURLNRIMKEDL-UHFFFAOYAU