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2-Bromo-2'-chloroacetophenone

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Name

2-Bromo-2'-chloroacetophenone

EINECS N/A
CAS No. 5000-66-8 Density 1.598 g/cm3
PSA 17.07000 LogP 2.91760
Solubility N/A Melting Point 162-166oC (20 MMHG)
Formula C8H6BrClO Boiling Point 248.9 °C at 760 mmHg
Molecular Weight 233.492 Flash Point 104.3 °C
Transport Information UN 2922 8/PG 2 Appearance Colourless liquid
Safety 26-36/37/39-45 Risk Codes 34
Molecular Structure Molecular Structure of 5000-66-8 (2-Bromo-2'-chloroacetophenone) Hazard Symbols CorrosiveC
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;

Article Data 68

2-Bromo-2'-chloroacetophenone 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 

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