4-tert-Butylbenzyl chloride

The Benzene,1-(chloromethyl)-4-(1,1-dimethylethyl)-, with CAS registry number 19692-45-6, has the systematic name of 1-tert-butyl-4-(chloromethyl)benzene. This chemical is a kind of clear colorless to slightly yellow liquid. Besides this, it is also called p-tert-Butyl-α-chlorotoluene.

Physical properties of Benzene,1-(chloromethyl)-4-(1,1-dimethylethyl)-: (1)ACD/LogP: 4.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 877.34; (6)ACD/BCF (pH 7.4): 877.34; (7)ACD/KOC (pH 5.5): 4449.6; (8)ACD/KOC (pH 7.4): 4449.6; (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: 1.503; (14)Molar Refractivity: 54.4 cm³; (15)Molar Volume: 183.8 cm³; (16)Polarizability: 21.56×10^-24cm³; (17)Surface Tension: 30.1 dyne/cm; (18)Enthalpy of Vaporization: 45.78 kJ/mol; (19)Vapour Pressure: 0.0594 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-tert-butyl-benzyl alcohol. This reaction will need reagent SOCl2 and solvent benzene. The reaction time is 4 hour(s). The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-(chloromethyl)-4-(1,1-dimethylethyl)- irritates to eyes, respiratory system and skin. This chemical may cause burns. After contact with skin, wash immediately with plenty of soap-suds and take off immediately all contaminated clothing. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
(3)InChIKey: WAXIFMGAKWIFDQ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C11H15Cl/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
(5)Std. InChIKey: WAXIFMGAKWIFDQ-UHFFFAOYSA-N