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68391-42-4

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Basic Information
CAS No.: 68391-42-4
Name: 3-[[2-(acetyloxy)ethyl][4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile
Molecular Structure:
Molecular Structure of 68391-42-4 (3-[[2-(acetyloxy)ethyl][4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile)
Formula: C19H19N5O4
Molecular Weight: 381.38
Synonyms: C.I. Disperse Orange 31 press cake;Propanenitrile, 3-2-(acetyloxy)ethyl4-(4-nitrophenyl)azophenylamino-;3-[[2-(acetyloxy)ethyl][4-[(4-nitrophenyl) azo] phenyl] amino]-Propanenitrile;3-[[2-(acetyloxy)ethyl][4-[(4-nitrophenyl)azo]phenyl]amino]-propanenitril;4-[4-nitrophenylazo]-N-.beta.-cyanoethyl-N-.beta.-acetoxyethyl-Aniline;C.I. Disperse Orange 31;Ambicron Orange SE2FL;Disperse Orange SE-2FL
EINECS: 269-950-3
Density: 1.24 g/cmsup>3
Boiling Point: 599.6 °C at 760 mmHg
Flash Point: 316.4 °C
PSA: 123.87000
LogP: 4.81658
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Specification

The Disperse Orange 31 is an organic compound with the formula C19H19N5O4. The IUPAC name of this chemical is 2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl acetate. With the CAS registry number 68391-42-4, it is also named as 3-((2-(Acetyloxy)ethyl)(4-((4-nitrophenyl)azo)phenyl)amino)propiononitrile.

Physical properties about Disperse Orange 31 are: (1)ACD/LogP: 4.11; (2)ACD/LogD (pH 5.5): 4.11; (3)ACD/LogD (pH 7.4): 4.11; (4)ACD/BCF (pH 5.5): 778.54; (5)ACD/BCF (pH 7.4): 778.62; (6)ACD/KOC (pH 5.5): 4084.75; (7)ACD/KOC (pH 7.4): 4085.19; (8)#H bond acceptors: 9; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 123.87 Å2; (11)Index of Refraction: 1.598; (12)Molar Refractivity: 104.7 cm3; (13)Molar Volume: 306.5 cm3; (14)Polarizability: 41.5×10-24cm3; (15)Surface Tension: 51.6 dyne/cm; (16)Density: 1.24 g/cm3; (17)Flash Point: 316.4 °C; (18)Enthalpy of Vaporization: 89.27 kJ/mol; (19)Boiling Point: 599.6 °C at 760 mmHg; (20)Vapour Pressure: 2.45E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(/N=N/c1ccc(N(CCOC(=O)C)CCC#N)cc1)cc2
(2)InChI: InChI=1/C19H19N5O4/c1-15(25)28-14-13-23(12-2-11-20)18-7-3-16(4-8-18)21-22-17-5-9-19(10-6-17)24(26)27/h3-10H,2,12-14H2,1H3/b22-21+
(3)InChIKey: QLRDACXDRLGLOC-QURGRASLBD
(4)Std. InChI: InChI=1S/C19H19N5O4/c1-15(25)28-14-13-23(12-2-11-20)18-7-3-16(4-8-18)21-22-17-5-9-19(10-6-17)24(26)27/h3-10H,2,12-14H2,1H3/b22-21+
(5)Std. InChIKey: QLRDACXDRLGLOC-QURGRASLSA-N