2-Butanone,4-(4-chlorophenyl)- supplier

Name
4-(4-Chlorophenyl)butane-2-one
EINECS
CAS No. 3506-75-0
Article Data48
CAS DataBase
Density 1.111 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁ClO
Boiling Point 257.7 °C at 760 mmHg
Molecular Weight 182.65
Flash Point 134.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Butanone,4-(p-chlorophenyl)- (7CI,8CI);4-(4-Chlorophenyl)-2-butanone;NSC 348;p-Chlorobenzylacetone;
PSA 17.07000
LogP 2.86160

2-Butanone,4-(4-chlorophenyl)- 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

Product Name

4-(4-Chlorophenyl)butane-2-one

2-Butanone,4-(4-chlorophenyl)- Specification

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