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5000-66-8

Basic Information
CAS No.: 5000-66-8
Name: 2-Bromo-2'-chloroacetophenone
Article Data: 68
Molecular Structure:
Molecular Structure of 5000-66-8 (2-Bromo-2'-chloroacetophenone)
Formula: C8H6BrClO
Molecular Weight: 233.492
Synonyms: Acetophenone,2-bromo-2'-chloro- (6CI,7CI,8CI);2-Bromo-1-(2-chlorophenyl)-1-ethanone;2-Bromo-1-(2-chlorophenyl)ethanone;2-Bromo-1-(2'-chlorophenyl)ethanone;2-Bromo-o-chloroacetophenone;2-Chlorophenacylbromide;Bromomethyl 2-chlorophenyl ketone;o-Chlorophenacyl bromide;a-Bromo-2-chloroacetophenone;
Density: 1.598 g/cm3
Melting Point: 162-166oC (20 MMHG)
Boiling Point: 248.9 °C at 760 mmHg
Flash Point: 104.3 °C
Appearance: Colourless liquid
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 2922 8/PG 2
PSA: 17.07000
LogP: 2.91760
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Specification

The Ethanone,2-bromo-1-(2-chlorophenyl)-, with its CAS registry number 5000-66-8, has the IUPAC name of 2-bromo-1-(2-chlorophenyl)ethanone. For being a kind of colourless liquid, its product categories are including Aromatics; C7 to C8; Carbonyl Compounds; Ketones.
 
The characteristics of this chemical are as below: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.22; (6)ACD/BCF (pH 7.4): 57.22; (7)ACD/KOC (pH 5.5): 630.51; (8)ACD/KOC (pH 7.4): 630.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 48.9 cm3; (15)Molar Volume: 146 cm3; (16)Polarizability: 19.38×10-24 cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.598 g/cm3; (19)Flash Point: 104.3 °C; (20)Enthalpy of Vaporization: 48.61 kJ/mol; (21)Boiling Point: 248.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0237 mmHg at 25°C; (23)Exact Mass: 231.929055; (24)MonoIsotopic Mass: 231.929055; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 11; (27)Complexity: 149.

Use of this chemical: Ethanone,2-bromo-1-(2-chlorophenyl)- could react with pyrimidin-2-ylamine to produce 2-(2-chloro-phenyl)-imidazo[1,2-a]pyrimidine. This reaction could happen in the presence of the solvent of 1,2-dimethoxy-ethane, and it needs the reaction time of 48 hours in the condition of heating.

Production method of this chemical: 1-(2-chloro-phenyl)-ethanone could react to produce ethanone,2-bromo-1-(2-chlorophenyl)-. This reaction could happen in the presence of the reagent of Br2 and the solvent of benzene.

When you are dealing with this kind of chemical, you should be cautious. This is corrosive which may destroy living tissue on contact, and it could cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). 

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)C(=O)CBr)Cl
(2)InChI: InChI=1S/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
(3)InChIKey: WZWWEVCLPKAQTA-UHFFFAOYSA-N