tert-Butyl 4-(chloromethyl)benzoate

The Tert-butyl 4-(Chloromethyl)benzoate, with the CAS registry number 121579-86-0, is also called benzoic acid, 4-(chloromethyl)-, 1,1-dimethylethyl ester. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₂H₁₅ClO₂.

The characteristics of Tert-butyl 4-(Chloromethyl)benzoate are as followings: (1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 377.17; (6)ACD/BCF (pH 7.4): 377.17; (7)ACD/KOC (pH 5.5): 2431.58; (8)ACD/KOC (pH 7.4): 2431.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 61.65 cm³; (15)Molar Volume: 204.5 cm³; (16)Polarizability: 24.44×10^-24cm³; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 1.108 g/cm³; (19)Flash Point: 149.1 °C; (20)Enthalpy of Vaporization: 55.09 kJ/mol; (21)Boiling Point: 310.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000614 mmHg at 25°C. 

Preparation of Tert-butyl 4-(Chloromethyl)benzoate: This chemical can be prepared by 2,2,2-trichloro-acetimidic acid tert-butyl ester and 4-chloromethyl-benzoic acid. The reaction will need reagent BF₃^.Et₂O, and the menstruum tetrahydrofuran. The reaction temperature of 20°C, and the yield is about 89%. 

Uses of Tert-butyl 4-(Chloromethyl)benzoate: It can react with thiourea to produce 4-carbamimidoylsulfanylmethyl-benzoic acid tert-butyl ester; hydrochloride. This reaction will need reagent ethanol. The reaction temperature of 65°C, and the yield is about 90%.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCc1ccc(cc1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
(3)InChIKey: UDAULNDFFKITRZ-UHFFFAOYAA