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60956-27-6

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Basic Information
CAS No.: 60956-27-6
Name: 2,3-DINITROACETANILIDE
Article Data: 11
Molecular Structure:
Molecular Structure of 60956-27-6 (2,3-DINITROACETANILIDE)
Formula: C8H7N3O5
Molecular Weight: 225.161
Synonyms: Acetanilide,2',3'-dinitro- (6CI);2,3-Dinitroacetanilide;N-(2,3-Dinitrophenyl)acetamide;
Density: 1.54 g/cm3
Melting Point: 186 °C
Boiling Point: 470.7 °C at 760 mmHg
Flash Point: 238.5 °C
PSA: 120.74000
LogP: 2.58080
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Specification

The Acetamide,N-(2,3-dinitrophenyl)-, with the CAS registry number 60956-27-6, is also known as 2,3-Dinitroacetanilide. This chemical's molecular formula is C8H7N3O5 and molecular weight is 225.16. What's more, its systematic name is N-(2,3-Dinitrophenyl)acetamide.

Physical properties of Acetamide,N-(2,3-dinitrophenyl)- are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.8; (6)ACD/BCF (pH 7.4): 8.8; (7)ACD/KOC (pH 5.5): 165.12; (8)ACD/KOC (pH 7.4): 165.12; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 111.95 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 53.61 cm3; (15)Molar Volume: 146.1 cm3; (16)Polarizability: 21.25×10-24 cm3; (17)Surface Tension: 69.4 dyne/cm; (18)Density: 1.54 g/cm3; (19)Flash Point: 238.5 °C; (20)Enthalpy of Vaporization: 73.33 kJ/mol; (21)Boiling Point: 470.7 °C at 760 mmHg; (22)Vapour Pressure: 4.94E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by N-(3-nitro-phenyl)-acetamide at the temperature of -10/-12 °C. This reaction will need reagents 96 percent H2SO4 and 90 percent HNO3 with the reaction time of 0.5 hour. The yield is about 28%.

Acetamide,N-(2,3-dinitrophenyl)- can be prepared by N-(3-nitro-phenyl)-acetamide at the temperature of -10/-12 °C

Uses of Acetamide,N-(2,3-dinitrophenyl)-: it can be used to produce N-(2-nitro-3-piperidin-1-yl-phenyl)-acetamide by heating. It will need solvent propan-1-ol with the reaction time of 1 hour and the yield is about 80%.

Acetamide,N-(2,3-dinitrophenyl)- can be used to produce N-(2-nitro-3-piperidin-1-yl-phenyl)-acetamide by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cccc(c1[N+]([O-])=O)[N+]([O-])=O)C
(2)InChI: InChI=1S/C8H7N3O5/c1-5(12)9-6-3-2-4-7(10(13)14)8(6)11(15)16/h2-4H,1H3,(H,9,12)
(3)InChIKey: YTGWKOHORKGMHD-UHFFFAOYSA-N