4-TERT-BUTYLPHENACYL CHLORIDE

The IUPAC name of Ethanone,2-chloro-1-[4-(1,1-dimethylethyl)phenyl]- is 1-(4-tert-butylphenyl)-2-chloroethanone. With the CAS registry number 21886-62-4, it is also named as 4-tert-Butylphenacyl chloride. Besides, it should be stored in closed container in cool and dry place. In addition, its molecular formula is C₁₂H₁₅ClO and molecular weight is 210.7.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å²; (7)Index of Refraction: 1.509; (8)Molar Refractivity: 59.51 cm³; (9)Molar Volume: 199 cm³; (10)Polarizability: 23.59×10^-24cm³; (11)Surface Tension: 33.5 dyne/cm; (12)Density: 1.058 g/cm³; (13)Flash Point: 170.5 °C; (14)Melting Point: 36 °C; (15)Enthalpy of Vaporization: 54.06 kJ/mol; (16)Boiling Point: 300.5 °C at 760 mmHg; (17)Vapour Pressure: 0.00112 mmHg at 25 °C.

Uses of Ethanone,2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-: it can react with 2-Chloro-4-nitro-thiophenol to get 1-(4-tert-Butyl-phenyl)-2-(2-chloro-4-nitro-phenylsulfanyl)-ethanone.



This reaction needs NaOH, Triethylbenzylammonium chloride, H₂O and Acetone at ambient temperature for 1 hour. The yield is 89 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClCC(=O)c1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
(3)InChIKey: LTHPBRNHHJIQME-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
(5)Std. InChIKey: LTHPBRNHHJIQME-UHFFFAOYSA-N