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5045-40-9

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Basic Information
CAS No.: 5045-40-9
Name: 3,3'-[(2-methyl-1,3-phenylene)diimino]bis[4,5,6,7-tetrachloro-1H-isoindol-1-one]
Article Data: 3
Molecular Structure:
Molecular Structure of 5045-40-9 (3,3'-[(2-methyl-1,3-phenylene)diimino]bis[4,5,6,7-tetrachloro-1H-isoindol-1-one])
Formula: C23H8Cl8N4O2
Molecular Weight: 655.966
Synonyms: Phthalimidine,3,3'-[(2-methyl-m-phenylene)dinitrilo]bis[4,5,6,7-tetrachloro- (6CI,7CI,8CI);Azamethine Yellow 2GLT;C.I. 56284;C.I. Pigment Yellow 109;Irgazin Yellow2GLT;Irgazin Yellow 2GLTE;Irgazin Yellow 2GLTN;Isoindolinone Yellow 2G;Isoindolinone yellow;Pigment Yellow 109;Pigment Yellow 2GLTE;UnisperseYellow 2GLT-E;4,5,6,7-tetrachloro-3-[2-methyl-3-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-yl)amino]anilino]isoindol-1-one;
EINECS: 225-744-5
Density: 1.89 g/cm3
Boiling Point: 799.3 °C at 760 mmHg
Flash Point: 437.2 °C
PSA: 89.90000
LogP: 8.88640
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Specification

The 1H-Isoindol-1-one,3,3'-[(2-methyl-1,3-phenylene)diimino]bis[4,5,6,7-tetrachloro-, with the CAS registry number 5045-40-9 and EINECS registry number 225-744-5, has the systematic name of 3,3'-[(2-methylbenzene-1,3-diyl)diimino]bis(4,5,6,7-tetrachloro-1H-isoindol-1-one). It is a kind of organics, and the molecular formula of the chemical is C23H8Cl8N4O2.

The characteristics of 1H-Isoindol-1-one,3,3'-[(2-methyl-1,3-phenylene)diimino]bis[4,5,6,7-tetrachloro- are as followings: (1)ACD/LogP: 7.71; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.71; (4)ACD/LogD (pH 7.4): 7.71; (5)ACD/BCF (pH 5.5): 423164; (6)ACD/BCF (pH 7.4): 423164; (7)ACD/KOC (pH 5.5): 370704.13; (8)ACD/KOC (pH 7.4): 370704.13; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.34 Å2; (13)Index of Refraction: 1.786; (14)Molar Refractivity: 146.33 cm3; (15)Molar Volume: 346.7 cm3; (16)Polarizability: 58.01×10-24cm3; (17)Surface Tension: 64.3 dyne/cm; (18)Density: 1.89 g/cm3; (19)Flash Point: 437.2 °C; (20)Enthalpy of Vaporization: 116.23 kJ/mol; (21)Boiling Point: 799.3 °C at 760 mmHg; (22)Vapour Pressure: 1.46E-25 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c/2c(c(Cl)c(Cl)c1Cl)C(=O)\N=C\2Nc3cccc(c3C)NC/4=N/C(=O)c5c\4c(Cl)c(Cl)c(Cl)c5Cl
(2)InChI: InChI=1/C23H8Cl8N4O2/c1-5-6(32-20-8-10(22(36)34-20)14(26)18(30)16(28)12(8)24)3-2-4-7(5)33-21-9-11(23(37)35-21)15(27)19(31)17(29)13(9)25/h2-4H,1H3,(H,32,34,36)(H,33,35,37)
(3)InChIKey: WZSFTHVIIGGDOI-UHFFFAOYAJ