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31775-16-3

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Basic Information
CAS No.: 31775-16-3
Name: Pigment Yellow 170
Molecular Structure:
Molecular Structure of 31775-16-3 (Pigment Yellow 170)
Formula: C34H30Cl2N6O6
Molecular Weight: 689.54
Synonyms: p-Acetoacetanisidide,2,2''-[(3,3'-dichloro-4,4'-biphenylylene)bis(azo)]bis- (8CI);C.I. PigmentYellow 170;
EINECS: 250-797-6
Density: 1.35 g/cm3
Boiling Point: 847.4 °C at 760 mmHg
Flash Point: 466.3 °C
PSA: 160.24000
LogP: 8.18360
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Specification

The Pigment Yellow 170, with the cas registry number 31775-16-3 and EINECS registry number 250-797-6, has the systematic name of 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis[N-(4-methoxyphenyl)-3-oxobutanamide]. And the molecular formula of the chemical is C34H30Cl2N6O6.

The characteristics of this chemical are as followings: (1)ACD/LogP: 8.68; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 5.81; (4)ACD/LogD (pH 7.4): 5.19; (5)ACD/BCF (pH 5.5): 3168.18; (6)ACD/BCF (pH 7.4): 749.33; (7)ACD/KOC (pH 5.5): 1709.41; (8)ACD/KOC (pH 7.4): 404.3; (9)#H bond acceptors: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 142.66 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 182.02 cm3; (15)Molar Volume: 509.9 cm3; (16)Polarizability: 72.15×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 466.3 °C; (20)Enthalpy of Vaporization: 123.14 kJ/mol; (21)Boiling Point: 847.4 °C at 760 mmHg; (22)Vapour Pressure: 5.49E-29 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cc(ccc2/N=N/C(C(=O)C)C(=O)Nc1ccc(OC)cc1)c4ccc(/N=N/C(C(=O)C)C(=O)Nc3ccc(OC)cc3)c(Cl)c4
(2)InChI: InChI=1/C34H30Cl2N6O6/c1-19(43)31(33(45)37-23-7-11-25(47-3)12-8-23)41-39-29-15-5-21(17-27(29)35)22-6-16-30(28(36)18-22)40-42-32(20(2)44)34(46)38-24-9-13-26(48-4)14-10-24/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)/b41-39+,42-40+
(3)InChIKey: HPYOHJMBDBVTMT-LMXNTIJMBJ