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Basic Information
CAS No.: 1533-74-0
Name: 2,2'-[[3-acetamido-4-[(4-nitrophenyl)azo]phenyl]imino]diethyl diacetate
Molecular Structure:
Molecular Structure of 1533-74-0 (2,2'-[[3-acetamido-4-[(4-nitrophenyl)azo]phenyl]imino]diethyl diacetate)
Formula: C22H25N5O7
Molecular Weight: 471.47
Synonyms: Disperse Red 74;2,2'-({3-acetamido-4-[(4-nitrophenyl)azo]phenyl}imino)diethyl diacetate;({3-(acetylamino)-4-[(e)-(4-nitrophenyl)diazenyl]phenyl}imino)diethane-2,1-diyl diacetate;EINECS 216-247-4;
EINECS: 216-247-4
Density: 1.3 g/cm3
Melting Point: 120 °C
Boiling Point: 686.4 °C at 760 mmHg
Flash Point: 368.9°C
PSA: 155.48000
LogP: 4.49740
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Specification

The Disperse Red 74, with the cas registry number 1533-74-0, has the systematic name of 2-[[3-acetamido-4-(4-nitrophenyl)azo-phenyl]-(2-acetoxyethyl)amino]ethyl acetate. The molecular formula of the chemical is C22H25N5O7.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)#H bond acceptors: 12 ; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 13 ; (8)Polar Surface Area: 155.48 Å2; (9)Index of Refraction: 1.591; (10)Molar Refractivity: 122.39 cm3; (11)Molar Volume: 361.8 cm3; (12)Polarizability: 48.52×10-24cm3; (13)Surface Tension: 50.7 dyne/cm; (14)Density: 1.3 g/cm3; (15)Flash Point: 368.9 °C; (16)Enthalpy of Vaporization: 100.64 kJ/mol; (17)Boiling Point: 686.4 °C at 760 mmHg; (18)Vapour Pressure: 1.08E-18 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)OCCN(CCOC(C)=O)c2ccc(N=Nc1ccc(cc1)[N+]([O-])=O)c(c2)NC(C)=O
(2)InChI: InChI=1/C22H25N5O7/c1-15(28)23-22-14-20(26(10-12-33-16(2)29)11-13-34-17(3)30)8-9-21(22)25-24-18-4-6-19(7-5-18)27(31)32/h4-9,14H,10-13H2,1-3H3,(H,23,28)
(3)InChIKey: SOWPUZMDITYESQ-UHFFFAOYAJ