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22208-39-5

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Basic Information
CAS No.: 22208-39-5
Name: 2-cyano-N-(4-nitrophenyl)acetamide
Article Data: 8
Molecular Structure:
Molecular Structure of 22208-39-5 (2-cyano-N-(4-nitrophenyl)acetamide)
Formula: C9H7N3O3
Molecular Weight: 205.173
Synonyms: Acetanilide,2-cyano-4'-nitro- (6CI,7CI,8CI);2-Cyano-4'-nitroacetanilide;UP 590-3;2-Cyano-N-(4-nitrophenyl)acetamide;
Density: 1.422 g/cm3
Boiling Point: 501.8 °C at 760 mmHg
Flash Point: 257.3 °C
PSA: 98.71000
LogP: 2.04318
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Specification

The Acetamide,2-cyano-N-(4-nitrophenyl)-, with the CAS registry number 22208-39-5, is also known as 2-Cyano-4'-nitroacetanilide. This chemical's molecular formula is C9H7N3O3 and molecular weight is 205.17. What's more, its systematic name is 2-Cyano-N-(4-nitrophenyl)acetamide.

Physical properties of Acetamide,2-cyano-N-(4-nitrophenyl)- are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 2.38; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 54.8; (8)ACD/KOC (pH 7.4): 1.82; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 89.92 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 51.61 cm3; (15)Molar Volume: 144.2 cm3; (16)Polarizability: 20.46×10-24 cm3; (17)Surface Tension: 68.2 dyne/cm; (18)Density: 1.422 g/cm3; (19)Flash Point: 257.3 °C; (20)Enthalpy of Vaporization: 77.07 kJ/mol; (21)Boiling Point: 501.8 °C at 760 mmHg; (22)Vapour Pressure: 3.37E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)[N+]([O-])=O)CC#N
(2)InChI: InChI=1S/C9H7N3O3/c10-6-5-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5H2,(H,11,13)
(3)InChIKey: FIZKBWOSZUORJF-UHFFFAOYSA-N