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53657-94-6

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Basic Information
CAS No.: 53657-94-6
Name: Ethanone, 1-(2-amino-3-methylphenyl)- (9CI)
Article Data: 15
Molecular Structure:
Molecular Structure of 53657-94-6 (Ethanone, 1-(2-amino-3-methylphenyl)- (9CI))
Formula: C9H11NO
Molecular Weight: 149.192
Synonyms: Acetophenone,2'-amino-3'-methyl- (7CI);1-(2-Amino-3-methylphenyl)ethanone;2-Acetyl-6-methylaniline;2-Methyl-6-acetylaniline;2'-Amino-3'-methylacetophenone;
Density: 1.069 g/cm3
Melting Point: 55-56 °C
Boiling Point: 271.6 °C at 760 mmHg
Flash Point: 118.1 °C
PSA: 43.09000
LogP: 2.36100
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Specification

The Ethanone,1-(2-amino-3-methylphenyl)-, with the CAS registry number 53657-94-6, is also known as 2-Acetyl-6-methylaniline. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C9H11NO and molecular weight is 149.18974. What's more, its IUPAC name and systematic name are the same which is called 1-(2-Amino-3-methylphenyl)ethanone.

Physical properties about Ethanone,1-(2-amino-3-methylphenyl)-: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.42; (6)ACD/BCF (pH 7.4): 22.43; (7)ACD/KOC (pH 5.5): 322.38; (8)ACD/KOC (pH 7.4): 322.52; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 45.34 cm3; (15)Molar Volume: 139.5 cm3; (16)Surface Tension: 42.3 dyne/cm; (17)Density: 1.069 g/cm3; (18)Flash Point: 118.1 °C; (19)Enthalpy of Vaporization: 50.98 kJ/mol; (20)Boiling Point: 271.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00639 mmHg at 25 °C.

Preparation of Ethanone,1-(2-amino-3-methylphenyl)-: it can be obtained by 2-Mmethyl-aniline and Acetonitrile. The reaction occurs with reagents BCl3, AlCl3, aq. HCl and solvents toluene, acetonitrile at temperature of 20°C for 8.5 hours. The yield is 39.8%.

Ethanone,1-(2-amino-3-methylphenyl)- can be obtained by 2-Mmethyl-aniline and Acetonitrile

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cccc(c1N)C)C
(2) InChI: InChI=1/C9H11NO/c1-6-4-3-5-8(7(2)11)9(6)10/h3-5H,10H2,1-2H3
(3) InChIKey: SIAKXVRAWQIXRD-UHFFFAOYAT