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73755-70-1

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Basic Information
CAS No.: 73755-70-1
Name: 2-[[4-[(2-cyano-3-nitrophenyl)azo]-2-chlorophenyl](2-acetoxyethyl)amino]ethyl acetate
Molecular Structure:
Molecular Structure of 73755-70-1 (2-[[4-[(2-cyano-3-nitrophenyl)azo]-2-chlorophenyl](2-acetoxyethyl)amino]ethyl acetate)
Formula: C21H20ClN5O6
Molecular Weight: 473.8664
Synonyms: ({2-chloro-4-[(E)-(2-cyano-3-nitrophenyl)diazenyl]phenyl}imino)diethane-2,1-diyl diacetate;
EINECS: 277-584-0
Density: 1.35 g/cm3
Melting Point: 127℃
Boiling Point: 642.2 °C at 760 mmHg
Flash Point: 342.2 °C
PSA: 150.17000
LogP: 4.99108
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Specification

The Disperse Red 167:1, with the CAS registry number 73755-70-1 and EINECS registry number 277-584-0, has the systematic name of ({2-chloro-4-[(E)-(2-cyano-3-nitrophenyl)diazenyl]phenyl}imino)diethane-2,1-diyl diacetate. And the molecular formula of the chemical is C21H20ClN5O6.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.53; (4)ACD/LogD (pH 7.4): 5.53; (5)ACD/BCF (pH 5.5): 9424.82; (6)ACD/BCF (pH 7.4): 9424.94; (7)ACD/KOC (pH 5.5): 24342.94; (8)ACD/KOC (pH 7.4): 24343.23; (9)#H bond acceptors: 11; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 150.17 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 120.58 cm3; (15)Molar Volume: 350.7 cm3; (16)Polarizability: 47.8×10-24cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 342.2 °C; (20)Enthalpy of Vaporization: 94.78 kJ/mol; (21)Boiling Point: 642.2 °C at 760 mmHg; (22)Vapour Pressure: 2.19E-16 mmHg at 25°C.
      
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc(/N=N/c1cccc([N+]([O-])=O)c1C#N)ccc2N(CCOC(=O)C)CCOC(=O)C
(2)InChI: InChI=1/C21H20ClN5O6/c1-14(28)32-10-8-26(9-11-33-15(2)29)21-7-6-16(12-18(21)22)24-25-19-4-3-5-20(27(30)31)17(19)13-23/h3-7,12H,8-11H2,1-2H3/b25-24+
(3)InChIKey: ZREHDGMXRYSCBE-OCOZRVBEBV