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69472-19-1

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Basic Information
CAS No.: 69472-19-1
Name: 3-[butyl[4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile
Molecular Structure:
Molecular Structure of 69472-19-1 (3-[butyl[4-[(4-nitrophenyl)azo]phenyl]amino]propiononitrile)
Formula: C19H21N5O2
Molecular Weight: 351.40234
Synonyms: Propanenitrile,3-[butyl[4-[(4-nitrophenyl)azo]phenyl]amino]- (9CI);Propionitrile, 3-[N-butyl-p-[(p-nitrophenyl)azo]anilino]-(7CI);3-(Butyl(4-((4-nitrophenyl)azo)phenyl)amino)propiononitrile;3-(butyl{4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)propanenitrile;
EINECS: 274-016-3
Density: 1.16 g/cm3
Melting Point: 118°C
Boiling Point: 569.8 °C at 760 mmHg
Flash Point: 298.4 °C
Solubility: 7.028ug/L(25 oC)
PSA: 97.57000
LogP: 6.05358
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Specification

The Disperse Orange 33, with the cas registry number 69472-19-1, has the systematic name of 3-(butyl{4-[(E)-(4-nitrophenyl)diazenyl]phenyl}amino)propanenitrile. And the molecular formula of the product is C19H21N5O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.74; (4)ACD/LogD (pH 7.4): 5.74; (5)ACD/BCF (pH 5.5): 13567.87; (6)ACD/BCF (pH 7.4): 13577.09; (7)ACD/KOC (pH 5.5): 31590.37; (8)ACD/KOC (pH 7.4): 31611.84; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 97.57 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 102.46 cm3; (15)Molar Volume: 302.8 cm3; (16)Polarizability: 40.62×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 298.4 °C; (20)Enthalpy of Vaporization: 85.47 kJ/mol; (21)Boiling Point: 569.8 °C at 760 mmHg; (22)Vapour Pressure: 5.39E-13 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(/N=N/c1ccc(N(CCCC)CCC#N)cc1)cc2
(2)InChI: InChI=1/C19H21N5O2/c1-2-3-14-23(15-4-13-20)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(25)26/h5-12H,2-4,14-15H2,1H3/b22-21+
(3)InChIKey: MVKMKUHSGHKEDT-QURGRASLBY