Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro- CAS NO.85590-94-9

The Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-, with the CAS registry number 85590-94-9, is also known as N-(6-Acetylbenzo[d]1,3-dioxolen-5-yl)-2-chloroacetamide. This chemical's molecular formula is C₁₁H₁₀ClNO₄ and molecular weight is 255.65. What's more, its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloroacetamide.

Physical properties of Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro- are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.77; (6)ACD/BCF (pH 7.4): 13.77; (7)ACD/KOC (pH 5.5): 227.49; (8)ACD/KOC (pH 7.4): 227.46; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 61.56 cm³; (15)Molar Volume: 176.6 cm³; (16)Polarizability: 24.4×10^-24cm³; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.447 g/cm³; (19)Flash Point: 245.5 °C; (20)Enthalpy of Vaporization: 74.72 kJ/mol; (21)Boiling Point: 482.3 °C at 760 mmHg; (22)Vapour Pressure: 1.85E-09 mmHg at 25°C.

Preparation of Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-: this chemical can be prepared by chloroacetyl chloride, 1-(6-amino-benzo[1,3]dioxol-5-yl)-ethanone at the ambient temperature. This reaction will need reagent Na₂CO₃ and solvent CH₂Cl₂ with the reaction time of 30 min. The yield is about 92%.

Uses of Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-: it can be used to produce N-(6-acetyl-benzo[1,3]dioxol-5-yl)-2-benzylamino-acetamide by heating. It will need solvent acetonitrile with the reaction time of 3 hours. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC2=C(C=C1NC(=O)CCl)OCO2
(2)InChI: InChI=1S/C11H10ClNO4/c1-6(14)7-2-9-10(17-5-16-9)3-8(7)13-11(15)4-12/h2-3H,4-5H2,1H3,(H,13,15)
(3)InChIKey: VFZJXKHAFWSVGO-UHFFFAOYSA-N

The Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-, with the CAS registry number 85590-94-9, is also known as N-(6-Acetylbenzo[d]1,3-dioxolen-5-yl)-2-chloroacetamide. This chemical's molecular formula is C₁₁H₁₀ClNO₄ and molecular weight is 255.65. What's more, its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloroacetamide.

Physical properties of Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro- are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.8; (4)ACD/LogD (pH 7.4): 1.8; (5)ACD/BCF (pH 5.5): 13.77; (6)ACD/BCF (pH 7.4): 13.77; (7)ACD/KOC (pH 5.5): 227.49; (8)ACD/KOC (pH 7.4): 227.46; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 61.56 cm³; (15)Molar Volume: 176.6 cm³; (16)Polarizability: 24.4×10^-24cm³; (17)Surface Tension: 59.2 dyne/cm; (18)Density: 1.447 g/cm³; (19)Flash Point: 245.5 °C; (20)Enthalpy of Vaporization: 74.72 kJ/mol; (21)Boiling Point: 482.3 °C at 760 mmHg; (22)Vapour Pressure: 1.85E-09 mmHg at 25°C.

Preparation of Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-: this chemical can be prepared by chloroacetyl chloride, 1-(6-amino-benzo[1,3]dioxol-5-yl)-ethanone at the ambient temperature. This reaction will need reagent Na₂CO₃ and solvent CH₂Cl₂ with the reaction time of 30 min. The yield is about 92%.

Uses of Acetamide,N-(6-acetyl-1,3-benzodioxol-5-yl)-2-chloro-: it can be used to produce N-(6-acetyl-benzo[1,3]dioxol-5-yl)-2-benzylamino-acetamide by heating. It will need solvent acetonitrile with the reaction time of 3 hours. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC2=C(C=C1NC(=O)CCl)OCO2
(2)InChI: InChI=1S/C11H10ClNO4/c1-6(14)7-2-9-10(17-5-16-9)3-8(7)13-11(15)4-12/h2-3H,4-5H2,1H3,(H,13,15)
(3)InChIKey: VFZJXKHAFWSVGO-UHFFFAOYSA-N