Product Name

  • Name

    4'-Chlorobutyrophenone

  • EINECS 225-631-0
  • CAS No. 4981-63-9
  • Article Data29
  • CAS DataBase
  • Density 1.1 g/cm3
  • Solubility
  • Melting Point 36-39 °C
  • Formula C10H11ClO
  • Boiling Point 271.1 °C at 760 mmHg
  • Molecular Weight 182.65
  • Flash Point 139.7 °C
  • Transport Information
  • Appearance white to light beige cryst. powder or flakes
  • Safety 24/25
  • Risk Codes
  • Molecular Structure Molecular Structure of 4981-63-9 (4'-Chlorobutyrophenone)
  • Hazard Symbols
  • Synonyms 1-(4-chlorophenyl)butan-1-one;4-chloro-1-phenyl-butan-1-one;1-Butanone, 1-(4-chlorophenyl)-;1-(4-chlorophenyl)butan-1-one;1-butanone, 1-(4-chlorophenyl)-;Butyrophenone, 4'-chloro-;p-Chlorobutyrophenone;
  • PSA 17.07000
  • LogP 3.32280

4'-Chlorobutyrophenone Specification

The 4'-Chlorobutyrophenone, with the CAS registry number 4981-63-9 and EINECS registry number 225-631-0, has the systematic name of 1-(4-chlorophenyl)butan-1-one. It is a kind of white to light beige cryst. powder or flakes. And the molecular formula of the chemical is C10H11ClO. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 4'-Chlorobutyrophenone are as followings: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 231.02; (6)ACD/BCF (pH 7.4): 231.02; (7)ACD/KOC (pH 5.5): 1712.02; (8)ACD/KOC (pH 7.4): 1712.02; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 50.44 cm3; (15)Molar Volume: 165.9 cm3; (16)Polarizability: 19.99×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 139.7 °C; (20)Enthalpy of Vaporization: 50.93 kJ/mol; (21)Boiling Point: 271.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00657 mmHg at 25°C.

Preparation of 4'-Chlorobutyrophenone: This chemical can be prepared by butyryl chloride and chlorobenzene. The reaction will need reagent aluminium chloride. The reaction time is 4 hours with temperature of 40-60°C, and the yield is about 73%. 

Uses of 4'-Chlorobutyrophenone: It can react with benzonitrile to produce 4-(4-chloro-phenyl)-5-ethyl-2-phenyl-oxazole. It is cyclization reaction. This reaction will need reagent Hg(OTs)2. The reaction time is 3 minutes with microwave irradiation, and the yield is about 71%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(Cl)cc1)CCC
(2)InChI: InChI=1/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
(3)InChIKey: XLCJPQYALLFIPW-UHFFFAOYAN

Post buying leads

About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia

Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog

©2008 LookChem.com,License: ICP

NO.:Zhejiang16009103

complaints:service@lookchem.com Desktop View