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Basic Information
CAS No.: 81367-85-3
Name: Disperse Red 97
Molecular Structure:
Molecular Structure of 81367-85-3 (Disperse Red 97)
Formula: C17H16N6O5
Molecular Weight: 384.351
Synonyms: Propanenitrile,3-[[4-[(2,4-dinitrophenyl)azo]phenyl](2-hydroxyethyl)amino]- (9CI);Propionitrile, 3-[p-(2,4-dinitrophenylazo)-N-2-hydroxyethylanilino]- (6CI);C.I. Disperse Red 97;Disperse Red 97;Serilene Dark Red R-FS;
EINECS: 279-749-2
Density: 1.4 g/cm3
Boiling Point: 676.7 °C at 760 mmHg
Flash Point: 363.1 °C
PSA: 163.62000
LogP: 4.67718
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Specification

The Disperse Red 97, with the CAS registry number 81367-85-3 and EINECS registry number 279-749-2, has the systematic name of 3-[{4-[(E)-(2,4-dinitrophenyl)diazenyl]phenyl}(2-hydroxyethyl)amino]propanenitrile. And the molecular formula of the chemical is C17H16N6O5.

The characteristics of Disperse Red 97 are as followings: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.87; (4)ACD/LogD (pH 7.4): 3.87; (5)ACD/BCF (pH 5.5): 510.84; (6)ACD/BCF (pH 7.4): 510.86; (7)ACD/KOC (pH 5.5): 3021.27; (8)ACD/KOC (pH 7.4): 3021.38; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 152.62 Å2; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 99.94 cm3; (15)Molar Volume: 274.1 cm3; (16)Polarizability: 39.62×10-24cm3; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 363.1 °C; (20)Enthalpy of Vaporization: 104.36 kJ/mol; (21)Boiling Point: 676.7 °C at 760 mmHg; (22)Vapour Pressure: 3.08E-19 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(CCO)CCC#N)cc1)c([N+]([O-])=O)c2
(2)InChI: InChI=1/C17H16N6O5/c18-8-1-9-21(10-11-24)14-4-2-13(3-5-14)19-20-16-7-6-15(22(25)26)12-17(16)23(27)28/h2-7,12,24H,1,9-11H2/b20-19+
(3)InChIKey: DUZMRELVADTXFL-FMQUCBEEBM