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Basic Information
CAS No.: 3506-75-0
Name: 4-(4-Chlorophenyl)butane-2-one
Article Data: 48
Molecular Structure:
Molecular Structure of 3506-75-0 (4-(4-Chlorophenyl)butane-2-one)
Formula: C10H11ClO
Molecular Weight: 182.65
Synonyms: 2-Butanone,4-(p-chlorophenyl)- (7CI,8CI);4-(4-Chlorophenyl)-2-butanone;NSC 348;p-Chlorobenzylacetone;
Density: 1.111 g/cm3
Boiling Point: 257.7 °C at 760 mmHg
Flash Point: 134.4 °C
PSA: 17.07000
LogP: 2.86160
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Specification

The 2-Butanone,4-(4-chlorophenyl)-, with the CAS registry number 3506-75-0, is also known as p-Chlorobenzylacetone. This chemical's molecular formula is C10H11ClO and molecular weight is 182.65. What's more, its systematic name is 4-(4-chlorophenyl)butan-2-one.

Physical properties of 2-Butanone,4-(4-chlorophenyl)- are: (1)ACD/LogP: 2.27; (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: 1.52; (8)Molar Refractivity: 49.99 cm3; (9)Molar Volume: 164.3 cm3; (10)Surface Tension: 36.6 dyne/cm; (11)Density: 1.111 g/cm3; (12)Flash Point: 134.4 °C; (13)Enthalpy of Vaporization: 49.52 kJ/mol; (14)Boiling Point: 257.7 °C at 760 mmHg; (15)Vapour Pressure: 0.0144 mmHg at 25°C.

Preparation: this chemical can be prepared by but-3-en-2-ol, 1-chloro-4-iodo-benzene at the temperature of 80 °C. This reaction will need reagent NaHCO3, Bu4NCl and solvent H2O with the reaction time of 17 hours. This reaction will also need catalyst Pd(OAc)2. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)CCC(=O)C
(2)InChI: InChI=1S/C10H11ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3
(3)InChIKey: NHWRHEOCEWDYPJ-UHFFFAOYSA-N