4-Acetamido-2-methylacetophenone CAS NO.34956-31-5

The Acetamide, N-(4-acetyl-3-methylphenyl)-, with the CAS registry number of 34956-31-5, is also known as 4-Acetamido-2-methylacetophenone and N-Acetyl-4-acetyl-3-methylaniline. It belongs to the product category of Aromatic Acetophenones & Derivatives (substituted). This chemical's molecular formula is C₁₁H₁₃NO₂ and molecular weight is 191.23. What's more, its systematic name is called N-(4-Acetyl-3-methylphenyl)acetamide. In addition, it must be stored in airtight containers and placed in a dry, cool, well-ventilated place.

Physical properties about Acetamide, N-(4-acetyl-3-methylphenyl)- are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.16; (8)ACD/KOC (pH 7.4): 200.16; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 55.37 cm³; (15)Molar Volume: 170.3 cm³; (16)Polarizability: 21.95×10^-24 cm³; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.122 g/cm³; (19)Flash Point: 166.5 °C; (20)Enthalpy of Vaporization: 63.32 kJ/mol; (21)Boiling Point: 384.5 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-06 mmHg at 25 °C; (23)Melting Point: 137-140 °C(lit. ).

Preparation: this chemical is prepared by reaction of Acetic acid m-toluidide with Acetic acid anhydride. This reaction will need reagent LiClO₄, catalyst Ga(OTf)₃ and solvent Nitromethane. The reaction time is 24 hours with reaction temperature of 50 °C. The yield is about 62 %.

You can still convert the following datas into molecular structure: 
(1) SMILES: O=C(c1ccc(cc1C)NC(=O)C)C
(2) InChI: InChI=1/C11H13NO2/c1-7-6-10(12-9(3)14)4-5-11(7)8(2)13/h4-6H,1-3H3,(H,12,14)
(3) InChIKey: PTARWPNYVATTDE-UHFFFAOYAC

The Acetamide, N-(4-acetyl-3-methylphenyl)-, with the CAS registry number of 34956-31-5, is also known as 4-Acetamido-2-methylacetophenone and N-Acetyl-4-acetyl-3-methylaniline. It belongs to the product category of Aromatic Acetophenones & Derivatives (substituted). This chemical's molecular formula is C₁₁H₁₃NO₂ and molecular weight is 191.23. What's more, its systematic name is called N-(4-Acetyl-3-methylphenyl)acetamide. In addition, it must be stored in airtight containers and placed in a dry, cool, well-ventilated place.

Physical properties about Acetamide, N-(4-acetyl-3-methylphenyl)- are: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.16; (8)ACD/KOC (pH 7.4): 200.16; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.38 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 55.37 cm³; (15)Molar Volume: 170.3 cm³; (16)Polarizability: 21.95×10^-24 cm³; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.122 g/cm³; (19)Flash Point: 166.5 °C; (20)Enthalpy of Vaporization: 63.32 kJ/mol; (21)Boiling Point: 384.5 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-06 mmHg at 25 °C; (23)Melting Point: 137-140 °C(lit. ).

Preparation: this chemical is prepared by reaction of Acetic acid m-toluidide with Acetic acid anhydride. This reaction will need reagent LiClO₄, catalyst Ga(OTf)₃ and solvent Nitromethane. The reaction time is 24 hours with reaction temperature of 50 °C. The yield is about 62 %.

You can still convert the following datas into molecular structure: 
(1) SMILES: O=C(c1ccc(cc1C)NC(=O)C)C
(2) InChI: InChI=1/C11H13NO2/c1-7-6-10(12-9(3)14)4-5-11(7)8(2)13/h4-6H,1-3H3,(H,12,14)
(3) InChIKey: PTARWPNYVATTDE-UHFFFAOYAC