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CAS No.: | 2476-37-1 |
---|---|
Name: | 2',5'-Dichloroacetophenone |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C8H6Cl2O |
Molecular Weight: | 189.041 |
Synonyms: | Acetophenone,2',5'-dichloro- (6CI,7CI,8CI);1-(2,5-Dichlorophenyl)ethanone;2,5-Chloroacetophenone;NSC 6308; |
EINECS: | 219-605-8 |
Density: | 1.305 g/cm3 |
Melting Point: | 11-13 °C(lit.) |
Boiling Point: | 242.548 °C at 760 mmHg |
Flash Point: | 98.986 °C |
Solubility: | Insoluble in water. Solulbe in benzene and ethanol |
Appearance: | clear yellow to brownish liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 24/25-36-26 |
PSA: | 17.07000 |
LogP: | 3.19600 |
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The 2',5'-Dichloroacetophenone, with the CAS registry number 2476-37-1, is also known as 2,5-Chloroacetophenone. It belongs to the product categories of Acetophenone Series; Carbonyl Compounds; Halides; Aromatic Acetophenones & Derivatives (substituted); Adehydes, Acetals & Ketones; Chlorine Compounds; C7 to C8; Carbonyl Compounds; Ketones. Its EINECS number is 219-605-8. This chemical's molecular formula is C8H6Cl2O and molecular weight is 189.04. What's more, its systematic name is 1-(2,5-Dichlorophenyl)ethanone. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, heat and fire.
Physical properties of 2',5'-Dichloroacetophenone are: (1)ACD/LogP: 2.934; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 100.04; (6)ACD/BCF (pH 7.4): 100.04; (7)ACD/KOC (pH 5.5): 940.42; (8)ACD/KOC (pH 7.4): 940.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 46.071 cm3; (15)Molar Volume: 144.865 cm3; (16)Polarizability: 18.264×10-24cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Density: 1.305 g/cm3; (19)Flash Point: 98.986 °C; (20)Enthalpy of Vaporization: 47.953 kJ/mol; (21)Boiling Point: 242.548 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25°C.
Preparation of 2',5'-Dichloroacetophenone: this chemical can be prepared by 1,4-Dichlorobenzene and Acetyl chloride. This reaction will need catalyst AlCl3.
Uses of 2',5'-Dichloroacetophenone: it can be used to produce 1-[5-chloro-2-(2-methoxy-phenylsulfanyl)-phenyl]-ethanone at the temperature of 110 °C. It will need reagents K2CO3, Cu and solvent dimethylformamide with the reaction time of 3 hours. The yield is about 69%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and you must avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(Cl)ccc1Cl)C
(2)Std. InChI: InChI=1S/C8H6Cl2O/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
(3)Std. InChIKey: CYNFEPKQDJHIMV-UHFFFAOYSA-N