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52320-66-8

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Basic Information
CAS No.: 52320-66-8
Name: Pigment Yellow 75
Molecular Structure:
Molecular Structure of 52320-66-8 (Pigment Yellow 75)
Formula: C18H17ClN4O5
Molecular Weight: 404.80
Synonyms: p-Acetoacetophenetidide,2-[(4-chloro-2-nitrophenyl)azo]- (7CI);C.I. 11770;C.I. Pigment Yellow 75;
EINECS: 257-848-1
Density: 1.38 g/cm3
Boiling Point: 580.7 °C at 760 mmHg
Flash Point: 305 °C
Solubility: 122.7μg/L at 25℃
PSA: 125.94000
LogP: 4.92310
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Specification

The Pigment Yellow 75, with CAS registry number 52320-66-8, has the systematic name of 2-[(E)-(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide. And its IUPAC name is 2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide. And the chemical formula of this chemical is C18H17ClN4O5. What's more, its EINECS is 257-848-1.

Physical properties of Pigment Yellow 75: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.73; (4)ACD/LogD (pH 7.4): 3.36; (5)ACD/BCF (pH 5.5): 1375.03; (6)ACD/BCF (pH 7.4): 58.36; (7)ACD/KOC (pH 5.5): 3278.8; (8)ACD/KOC (pH 7.4): 139.16; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 117.15 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 102.55 cm3; (15)Molar Volume: 293.3 cm3; (16)Polarizability: 40.65×10-24cm3; (17)Surface Tension: 52.2 dyne/cm; (18)Enthalpy of Vaporization: 86.86 kJ/mol; (19)Vapour Pressure: 1.76E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(c(/N=N/C(C(=O)C)C(=O)Nc1ccc(OCC)cc1)cc2)[N+]([O-])=O
(2)InChI: InChI=1/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)/b22-21+
(3)InChIKey: ZCDDNAUHUZEVSJ-QURGRASLBP
(4)Std. InChI: InChI=1S/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)/b22-21+
(5)Std. InChIKey: ZCDDNAUHUZEVSJ-QURGRASLSA-N