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Pigment Blue 56

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Name

Pigment Blue 56

EINECS 229-139-7
CAS No. 6417-46-5 Density 1.19 g/cm3
PSA 99.17000 LogP 11.27310
Solubility N/A Melting Point N/A
Formula C40H35N3O3S Boiling Point N/A
Molecular Weight 637.79 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 6417-46-5 (2-methyl-4-[[4-[[4-[(3-tolyl)amino]phenyl][4-[(3-tolylimino]-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid) Hazard Symbols N/A
Synonyms

C.I. PigmentBlue 56 (7CI,8CI);C.I. 42800;Reflex Blue 2G;Reflex Blue GG;

 

Pigment Blue 56 Specification

The Pigment Blue 56, with CAS registry number 6417-46-5, belongs to the following product category: Organics. It has the systematic name of 2-methyl-4-[[4-[[4-(m-tolylamino)phenyl]-[4-(m-tolylimino)-1-cyclohexa-2,5-dienylidene]methyl]phenyl]amino]benzenesulfonic acid. And the chemical formula of this chemical is C40H35N3O3S. What's more, its EINECS is 229-139-7.

Physical properties of Pigment Blue 56: (1)ACD/LogP: 7.91; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.91; (4)ACD/LogD (pH 7.4): 4.42; (5)#H bond acceptors: 6; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 99.17 Å2; (9)Index of Refraction: 1.634; (10)Molar Refractivity: 190.81 cm3; (11)Molar Volume: 533.1 cm3; (12)Polarizability: 75.64×10-24cm3; (13)Surface Tension: 46.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: OS(=O)(=O)c1ccc(cc1C)Nc2ccc(cc2)C(=C4C=CC(=Nc3cccc(C)c3)C=C4)c6ccc(Nc5cc(C)ccc5)cc6
(2)InChI: InChI=1/C40H35N3O3S/c1-27-6-4-8-36(24-27)41-33-16-10-30(11-17-33)40(31-12-18-34(19-13-31)42-37-9-5-7-28(2)25-37)32-14-20-35(21-15-32)43-38-22-23-39(29(3)26-38)47(44,45)46/h4-26,41,43H,1-3H3,(H,44,45,46)
(3)InChIKey: IIXWWFPZFCVALL-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C40H35N3O3S/c1-27-6-4-8-36(24-27)41-33-16-10-30(11-17-33)40(31-12-18-34(19-13-31)42-37-9-5-7-28(2)25-37)32-14-20-35(21-15-32)43-38-22-23-39(29(3)26-38)47(44,45)46/h4-26,41,43H,1-3H3,(H,44,45,46)
(5)Std. InChIKey: IIXWWFPZFCVALL-UHFFFAOYSA-N

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