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| CAS No.: | 4209-24-9 |
|---|---|
| Name: | Chloromethyl p-tolyl ketone |
| Article Data: | 68 |
| Molecular Structure: | |
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| Formula: | C9H9ClO |
| Molecular Weight: | 168.623 |
| Synonyms: | Acetophenone,2-chloro-4'-methyl- (8CI);2-Chloro-4'-methylacetophenone;4-(2-Chloroacetyl)toluene;NSC41667;p-Methylphenacyl chloride;a-Chloro-4'-methylacetophenone; |
| Density: | 1.135 g/cm3 |
| Melting Point: | 57.5°C |
| Boiling Point: | 258.5 °C at 760 mmHg |
| Flash Point: | 125.1 °C |
| PSA: | 17.07000 |
| LogP: | 2.41650 |
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Specification
The Chloromethyl p-tolyl ketone is an organic compound with the formula C9H9ClO. The IUPAC name of this chemical is 2-chloro-1-(4-methylphenyl)ethanone. With the CAS registry number 4209-24-9, it is also named as ethanone, 2-chloro-1-(4-methylphenyl)-. The product's categories are acetylhalide; benzene series.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 17.07Å2; (9)Index of Refraction: 1.53; (10)Molar Refractivity: 45.95 cm3; (11)Molar Volume: 148.6 cm3; (12)Polarizability: 18.21×10-24cm3; (13)Surface Tension: 37.8 dyne/cm; (14)Enthalpy of Vaporization: 49.61 kJ/mol; (15)Vapour Pressure: 0.0137 mmHg at 25°C.
Preparation of Chloromethyl p-tolyl ketone: It can be obtained by 1-p-tolyl-ethanol. This reaction needs reagent N,N-dichloro-p-toluenesulfonamide and solvent acetonitrile at temperature of 35 °C. The reaction time is 1 hours. The yield is 80%.
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Uses of Chloromethyl p-tolyl ketone: It can react with thioacetamide to get 2-methyl-4-p-tolyl-thiazole. This reaction needs solvent ethanol.
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People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(CCl)c1ccc(C)cc1
(2)InChI:InChI=1/C9H9ClO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
(3)InChIKey:HGLJRZYKFVJSEE-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C9H9ClO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
(5)Std. InChIKey:HGLJRZYKFVJSEE-UHFFFAOYSA-N