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| CAS No.: | 4981-63-9 |
|---|---|
| Name: | 4'-Chlorobutyrophenone |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C10H11ClO |
| Molecular Weight: | 182.65 |
| 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; |
| EINECS: | 225-631-0 |
| Density: | 1.1 g/cm3 |
| Melting Point: | 36-39 °C |
| Boiling Point: | 271.1 °C at 760 mmHg |
| Flash Point: | 139.7 °C |
| Appearance: | white to light beige cryst. powder or flakes |
| Safety: | 24/25 |
| PSA: | 17.07000 |
| LogP: | 3.32280 |
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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