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24170-48-7

Basic Information
CAS No.: 24170-48-7
Name: 3-[(2-hydroxyethyl)[4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile
Molecular Structure:
Molecular Structure of 24170-48-7 (3-[(2-hydroxyethyl)[4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile)
Formula: C19H19N5O3S2
Molecular Weight: 429.524
Synonyms: Propanenitrile,3-[(2-hydroxyethyl)[4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]-(9CI);Propionitrile,3-[N-(2-hydroxyethyl)-p-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]anilino]-(6CI,8CI);
EINECS: 246-057-7
Density: 1.4 g/cm3
Boiling Point: 734.5 °C at 760 mmHg
Flash Point: 398 °C
PSA: 155.63000
LogP: 4.90838
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  • Disperse Red 137

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    Disperse Red 137

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  • 3-[(2-hydroxyethyl)[4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile

  • Casno:

    24170-48-7

    3-[(2-hydroxyethyl)[4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile

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Specification

The Disperse Red 137, with the CAS registry number 24170-48-7 and EINECS registry number 246-057-7, has the systematic name of 3-[(2-hydroxyethyl)(4-{(E)-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]diazenyl}phenyl)amino]propanenitrile. The molecular formula of the chemical is C19H19N5O3S2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.8; (6)ACD/BCF (pH 7.4): 14.8; (7)ACD/KOC (pH 5.5): 239.48; (8)ACD/KOC (pH 7.4): 239.49; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 144.63 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 115.72 cm3; (15)Molar Volume: 305.6 cm3; (16)Polarizability: 45.87×10-24cm3; (17)Surface Tension: 60.6 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 398 °C; (20)Enthalpy of Vaporization: 112.49 kJ/mol; (21)Boiling Point: 734.5 °C at 760 mmHg; (22)Vapour Pressure: 1.2E-22 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCCN(c3ccc(/N=N/c1nc2ccc(cc2s1)S(=O)(=O)C)cc3)CCO
(2)InChI: InChI=1/C19H19N5O3S2/c1-29(26,27)16-7-8-17-18(13-16)28-19(21-17)23-22-14-3-5-15(6-4-14)24(11-12-25)10-2-9-20/h3-8,13,25H,2,10-12H2,1H3/b23-22+
(3)InChIKey: ZDFGMUPYJLPKGD-GHVJWSGMBV