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614-83-5

Basic Information
CAS No.: 614-83-5
Name: 2'-BROMO-4'-METHYLACETANILIDE
Article Data: 39
Molecular Structure:
Molecular Structure of 614-83-5 (2'-BROMO-4'-METHYLACETANILIDE)
Formula: C9H10BrNO
Molecular Weight: 228.088
Synonyms: p-Acetotoluidide,2'-bromo- (6CI,7CI,8CI);2'-Bromo-4'-methylacetanilide;4-Acetamido-3-bromotoluene;N-(2-Bromo-4-methylphenyl)acetamide;NSC 8063;
Density: 1.471 g/cm3
Melting Point: 118-121 °C(lit. )
Boiling Point: 349.9 °C at 760 mmHg
Flash Point: 165.4 °C
PSA: 29.10000
LogP: 2.78890
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Specification

The Acetamide, N-(2-bromo-4-methylphenyl)-, with the CAS registry number of 614-83-5, is also known as N-Acetyl-2-bromo-p-toluidine and 2-Bromo-4-methylactanilide. It belongs to the product categories of Anilines, Amides & Amines; Bromine Compounds. This chemical's molecular formula is C9H10BrNO and molecular weight is 228.09. What's more, its IUPAC name is N-(2-Bromo-4-methylphenyl)acetamide. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about Acetamide, N-(2-bromo-4-methylphenyl)- are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.6; (6)ACD/BCF (pH 7.4): 13.6; (7)ACD/KOC (pH 5.5): 225.47; (8)ACD/KOC (pH 7.4): 225.47; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 53.03 cm3; (15)Molar Volume: 154.9 cm3; (16)Polarizability: 21.02×10-24 cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.471 g/cm3; (19)Flash Point: 165.4 °C; (20)Enthalpy of Vaporization: 59.44 kJ/mol; (21)Boiling Point: 349.9 °C at 760 mmHg; (22)Vapour Pressure: 4.57E-05 mmHg at 25°C; (23)Melting Point: 118-121 °C(lit. ).

Preparation: this chemical is prepared by N-p-Tolyl-acetamide at ambient temperature. The reaction needs reagents KBr, (NH4)2MoO4, 30 % aq. H2O2, AcOH. The reaction time is 1 hour. The yield is about 77 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 4-Acetylamino-3-bromo-benzoic acid. This reaction needs reagent O2 and solvent Acetic acid. Meanwhile, it needs catalysts Cobalt acetate tetrahydrate and NaBr. Other condition of this reaction is reaction time of 80 minutes at 100 °C. The yield is about 97.8 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(ccc1NC(=O)C)C
(2) InChI: InChI=1/C9H10BrNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)
(3) InChIKey: UUDGTWKIIUEVJD-UHFFFAOYAE