CAS No.12236-82-7,REACTIVE BLUE 2 Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	12236-82-7
Name:	REACTIVE BLUE 2

Formula:	C₂₉H₂₀ClN₇O₁₁S₃
Molecular Weight:	774.16
Synonyms:	C.I.Reactive Blue 2 (8CI);Basilen Blue E 3G;Blue A;C.I. 61211;Cibacron Blue F3GA;Kayacion Blue A-B;Procion Blue H-B;Reactive Blue 2;
EINECS:	235-465-0
Density:	1.845 g/cm3
Melting Point:	>300oC
Appearance:	dark blue saline suspension
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	323.17000
LogP:	7.89610

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Specification

Reactive Blue 2, with the CAS NO.12236-82-7, is also named as BASILEN BLUE E-3G; CI NO 61211; CI 61211; CIBACRON BLUE F3GA; CIBACRON BLUE 3G-A; 1-AMINO-4-[[4-[[4-CHLORO-6-[[3 (OR 4)-SULFOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-3-SULFOPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXO-2-ANTHRACENESULFONIC ACID; PROCION BLUE HB. It belongs to the Product Categories of Affinity Chromatography; Dye Resins; Protein Chromatography; C; Stains and Dyes.

Physical properties about Reactive Blue 2 are: (1)ACD/LogP: -1.051; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.54; (4)ACD/LogD (pH 7.4): -5.55; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 14; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.777; (13)Molar Refractivity: 133.327 cm³; (14)Molar Volume: 318.652 cm³; (15)Polarizability: 52.855 10-24cm³; (16)Surface Tension: 113.407997131348 dyne/cm; (17)Density: 1.784 g/cm³

You can still convert the following datas into molecular structure:
(1)InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37);
(2)InChIKey=JQYMGXZJTCOARG-UHFFFAOYSA-N;
(3)Smilesc1(c(cc(c2C(c3ccccc3C(c12)=O)=O)Nc1cc(c(cc1)Nc1nc(nc(n1)Cl)Nc1cc(ccc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N