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2-Bromo-4'-methylacetophenone

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Name 2-Bromo-4'-methylacetophenone EINECS 210-595-0
CAS No. 619-41-0 Density 1.416 g/cm3
Solubility Melting Point 45-49 °C(lit.)
Formula C9H9BrO Boiling Point 263.6 °C at 760 mmHg
Molecular Weight 213.07 Flash Point 74.4 °C
Transport Information UN 2811 Appearance White to light yellow crystal powder
Safety 26-27-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 619-41-0 (Ethanone,2-bromo-1-(4-methylphenyl)-) Hazard Symbols IrritantXi
Synonyms

Acetophenone,2-bromo-4'-methyl- (6CI,7CI,8CI);2-Bromo-1-(4-methylphenyl)ethan-1-one;2-Bromo-1-(4-methylphenyl)ethanone;2-Bromo-1-(4-tolyl)ethanone;2-Bromo-1-(p-methylphenyl)ethanone;2-Bromo-1-(p-tolyl)ethanone;2-Bromo-4'-methylacetophenone;2-Bromo-p-methylacetophenone;4-Methyl-a-bromoacetophenone;4-Methylphenacyl bromide;4'-Methyl-2-bromoacetophenone;Bromomethyl 4-methylphenylketone;Bromomethyl p-tolyl ketone;NSC 63192;p-Methyl-a-bromoacetophenone;p-Methyl-w-bromoacetophenone;p-Methylphenacyl bromide;a-Bromo-4'-methylacetophenone;a-Bromo-p-methylacetophenone;w-Bromo-p-methylacetophenone;

 

Specification

The IUPAC name of Ethanone,2-bromo-1-(4-methylphenyl)- is 2-bromo-1-(4-methylphenyl)ethanone. With the CAS registry number 619-41-0, it is also named as 2-Bromo-4'-methylacetophenone. The product's categories are Aromatic Acetophenones & Derivatives (substituted); C9; Carbonyl Compounds; Ketones; Acetophenone Series. Besides, it is white to light yellow crystal powder, which should be stored in sealed container in cool and dry place. This chemical is stable, and incompatible with strong oxidizing agents, strong bases. In addition, its molecular formula is C9H9BrO and molecular weight is 213.07.

The other characteristics of this product can be summarized as: (1)EINECS: 210-595-0; (2)ACD/LogP: 2.65; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.65; (5)ACD/LogD (pH 7.4): 2.65; (6)ACD/BCF (pH 5.5): 60.84; (7)ACD/BCF (pH 7.4): 60.84; (8)ACD/KOC (pH 5.5): 658.78; (9)ACD/KOC (pH 7.4): 658.78; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 48.83 cm3; (15)Molar Volume: 150.4 cm3; (16)Surface Tension: 41.6 dyne/cm; (17)Density: 1.416 cm3; (18)Flash Point: 74.4 °C; (19)Melting point: 45-49 °C; (20)Enthalpy of Vaporization: 50.15 kJ/mol; (21)Boiling Point: 263.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0102 mmHg at 25 °C.

Preparation of Ethanone,2-bromo-1-(4-methylphenyl)-: this chemical can be prepared by 1-p-Tolyl-ethanone.



This reaction needs Benzyltrimethylammonium tribromide, Methanol and CH2Cl2 at ambient temperature. The reaction time is 2 hours. The yield is 98 %.

Uses of Ethanone,2-bromo-1-(4-methylphenyl)-: it can react with 2-Methyl-pyridine to get 2-Methyl-1-(4-methyl-phenacyl)-pyridinium; bromide.



This reaction needs Ethanol by cooling. The yield is 71 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable gloves and eye/face protection. And please take off immediately all contaminated clothing. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(cc1)C)CBr
(2)InChI: InChI=1/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
(3)InChIKey: KRVGXFREOJHJAX-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
(5)Std. InChIKey: KRVGXFREOJHJAX-UHFFFAOYSA-N

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