CAS No.51336-94-8,2-Chloro-2',4'-difluoroacetophenone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	51336-94-8
Name:	2-Chloro-2',4'-difluoroacetophenone
Article Data:	66

Formula:	C₈H₅ClF₂O
Molecular Weight:	190.577
Synonyms:	2-Chloro-1-(2,4-difluorophenyl)ethanone;Chloromethyl 2,4-difluorophenyl ketone;a-Chloro-2,4-difluoroacetophenone;2'-Chloro-2,4-difluoroacetophenone;
EINECS:	620-343-5
Density:	1.354 g/cm³
Melting Point:	44-48 °C
Boiling Point:	240.877 °C at 760 mmHg
Flash Point:	99.479 °C
Appearance:	white crystalline powder
Hazard Symbols:	C, Xi
Risk Codes:	34-37
Safety:	26-36/37/39-45-25-27
Transport Information:	UN 3261
PSA:	17.07000
LogP:	2.38630

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Specification

The IUPAC name of Ethanone,2-chloro-1-(2,4-difluorophenyl)- is 2-chloro-1-(2,4-difluorophenyl)ethanone. With the CAS registry number 51336-94-8, it is also named as 2-Chloro-2',4'-difluoroacetophenone. The product's categories are Blocks; Fluoro Compounds; Benzene Series; C7 to C8; Carbonyl Compounds; Ketones; Acetophenone Series. Besides, it is white crystalline powder, which should be stored in tightly sealed container in a cool, dry place. And you should ensure that workplaces have good ventilated or exhaust devices. In addition, its molecular formula is C₈H₅ClF₂O and molecular weight is 190.58.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.034; (4)ACD/LogD (pH 7.4): 2.034; (5)ACD/BCF (pH 5.5): 20.698; (6)ACD/BCF (pH 7.4): 20.698; (7)ACD/KOC (pH 5.5): 304.48; (8)ACD/KOC (pH 7.4): 304.48; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 41.118 cm³; (15)Molar Volume: 140.768 cm³; (16)Polarizability: 16.3×10^-24cm³; (17)Surface Tension: 36.141 dyne/cm; (18)Density: 1.354 g/cm³; (19)Flash Point: 99.479 °C; (20)Melting point: 44-48 °C; (21)Enthalpy of Vaporization: 47.781 kJ/mol; (22)Boiling Point: 240.877 °C at 760 mmHg; (23)Vapour Pressure: 0.037 mmHg at 25 °C.

Preparation of Ethanone,2-chloro-1-(2,4-difluorophenyl)-: this chemical can be prepared by 1,3-Difluoro-benzene and Chloroacetyl chloride.

This reaction needs AlCl₃ at temperature of 10 °C. The reaction time is 1.5 hours. The yield is 87 %.

Uses of Ethanone,2-chloro-1-(2,4-difluorophenyl)-: it can react with 1H-Imidazole to get 1-(2,4-Difluorophenyl)-2-(1H-imidazol-1-yl)ethanone.

This reaction needs Dimethylformamide at temperature of 0-5 °C for 2 hours. The yield is 46 %.

When you are using this chemical, please be cautious about it as the following: it may cause burns. Ii is also irritating to respiratory system. You should wear suitable protective clothing, gloves and eye/face protection to avoid contact with eyes. And take off immediately all contaminated clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(c(cc1F)F)C(=O)CCl
(2)InChI: InChI=1/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
(3)InChIKey: UENGBOCGGKLVJJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H5ClF2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
(5)Std. InChIKey: UENGBOCGGKLVJJ-UHFFFAOYSA-N