Acid Blue 80

CAS: 4474-24-2 · C32H30N2Na2O8S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 4474-24-2
Molecular Formula: C32H30N2Na2O8S2
Molecular Mass: 680.71 g/mol

Identifiers

CAS Registry Number

4474-24-2

SMILES

Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O.[Na].[Na]

InChI Key

VIRSAFQEDINDQI-UHFFFAOYSA-N

InChI

InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;

Names and Synonyms

Acid Blue 80 Common Name
C-WR Blue 10 Synonym
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, sodium salt (1:2) Synonym
2-Mesitylenesulfonic acid, 4,4′-(1,4-anthraquinonylenediimino)di-, disodium salt Synonym
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, disodium salt Synonym
C.I. 61585 Synonym
Alizarine Fast Blue R Synonym
Alizarine Milling Blue R Synonym
Brilliant Alizarine Milling Blue BL Synonym
C.I. Acid Blue 80 Synonym
Polar Brilliant Blue RAW Synonym
Acid Anthraquinone Brilliant Blue Synonym
Nylosan Blue F-L Synonym
Nylosan Blue C-L Synonym
Acid Brilliant Blue Anthraquinone Synonym
Stenolana Brilliant Blue BL Synonym
Atlantic Alizarine Milling Blue RB Synonym
Acid Brilliant Blue RAWL Synonym
Acid Blue 80 Synonym
Endanil Blue B Synonym
Polar Brilliant Blue RAWL Synonym
Coomassie Blue B Synonym
Weak Acid Brilliant Blue RAW Synonym
Nylosan Blue F-L 150 Synonym
Sandolan Milling Blue N-BL Synonym
Sandolan Milling N-BL Synonym
Anadurm Blue M-BL Synonym
Blue RAW Synonym
Elite Brilliant Blue RAW Synonym
Tracid Brilliant Blue RAW Synonym
Brilliant Blue Anthraquinone Synonym
Naphthazine Blue BL Synonym
Lerui Acid Brilliant Blue RAWL Synonym
Triacid Fast Milling Blue RAW Synonym
Polar Blue RAWL Synonym
Suracid Blue RW Synonym
Kenanthrol Blue BL Synonym
Acid Brilliant Blue RAW Synonym
Elbenyl Blue C-BN Synonym
Rybacid Blue R Synonym
Best Acid Milling Blue NBL Synonym
Youhaotracid Brilliant Blue RAWL Synonym
Acid Milling Blue RAW Synonym
Vicoacid Blue 80 Synonym
Iragon Blue ABHL 80 Synonym
Weak Acid Brilliant Blue RAWL Synonym
Dycosweak Acid Brilliant Blue RAW Synonym
Sanolin Blue NBL Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	680.71 g/mol	CAS Common Chemistry
	680.7120000000003 g/mol	RDKit
	680.712 g/mol	RDKit
	682.714 g/mol	chempirical lib
Canonical SMILES	[Na].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=C(C=C(C(=C4C)S(=O)(=O)O)C)C)C13)NC5=C(C=C(C(=C5C)S(=O)(=O)O)C)C	CAS Common Chemistry
InChI	InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;	CAS Common Chemistry
InChI Key	InChIKey=VIRSAFQEDINDQI-UHFFFAOYSA-N	CAS Common Chemistry
Name	Acid Blue 80	CAS Common Chemistry
Heavy Atom Count	46	RDKit
Hydrogen Bond Acceptors	8	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	4	RDKit
Topological Polar Surface Area	166.93999999999997 Å²	RDKit
	166.94 Å²	RDKit
LogP	5.531520000000005	RDKit
	5.5315	RDKit
	5.03	chempirical lib
Molar Refractivity	178.75759999999968 cm³/mol	RDKit
Ring Count	5	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.1875	RDKit
	0.19	chempirical lib
Exact Mass	680.12389648 g/mol	RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 680.71 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)