4-ISOPROPYLBENZYL CHLORIDE

The 4-Isopropylbenzyl chloride with the cas number 2051-18-5 is also called Benzene,1-(chloromethyl)-4-(1-methylethyl)-. The IUPAC name is 1-(chloromethyl)-4-propan-2-ylbenzene. Its EINECS registry number is 218-114-6. The molecular formula is C₁₀H₁₃Cl. This chemical belongs to the following product categories: (1)Aryl; (2)C9 to C12; (3)Halogenated Hydrocarbons.

The properties of the chemical are: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.83; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 475.93; (6)ACD/BCF (pH 7.4): 475.93; (7)ACD/KOC (pH 5.5): 2872.04; (8)ACD/KOC (pH 7.4): 2872.04; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 50.2 cm³; (15)Molar Volume: 167.2 cm³; (16)Polarizability: 19.9×10^-24cm³; (17)Surface Tension: 31.9 dyne/cm; (18)Enthalpy of Vaporization: 44.59 kJ/mol; (19)Vapour Pressure: 0.112 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-isopropyl-benzyl alcohol. This reaction needs reagent hydrogen chloride.

Uses: This chemical can react with hydrocyanic acid; sodium salt to prepare (4-isopropyl-phenyl)-acetonitrile. This reaction needs solvent dimethylsulfoxide. The yield is 88.6%.

While using this chemical, you should be very cautious. This chemical can cause burns. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally you should take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(cc1)C(C)C
(2)InChI: InChI=1/C10H13Cl/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
(3)InChIKey: CYAKWEQUWJAHLW-UHFFFAOYAU