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Acid Blue 80
CAS: 4474-24-2 | C32H30N2Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4474-24-2
Molecular Formula:
C32H30N2Na2O8S2
Molecular Mass:
680.71 g/mol
Names and Synonyms:
Acid Blue 80
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, sodium salt (1:2)
2-Mesitylenesulfonic acid, 4,4′-(1,4-anthraquinonylenediimino)di-, disodium salt
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, disodium salt
C.I. 61585
Alizarine Fast Blue R
Alizarine Milling Blue R
Brilliant Alizarine Milling Blue BL
C.I. Acid Blue 80
Polar Brilliant Blue RAW
Acid Anthraquinone Brilliant Blue
Nylosan Blue F-L
Nylosan Blue C-L
Acid Brilliant Blue Anthraquinone
Stenolana Brilliant Blue BL
Atlantic Alizarine Milling Blue RB
Acid Brilliant Blue RAWL
Acid Blue 80
Endanil Blue B
C-WR Blue 10
Polar Brilliant Blue RAWL
Coomassie Blue B
Weak Acid Brilliant Blue RAW
Nylosan Blue F-L 150
Sandolan Milling Blue N-BL
Sandolan Milling N-BL
Anadurm Blue M-BL
Blue RAW
Elite Brilliant Blue RAW
Tracid Brilliant Blue RAW
Brilliant Blue Anthraquinone
Naphthazine Blue BL
Lerui Acid Brilliant Blue RAWL
Triacid Fast Milling Blue RAW
Polar Blue RAWL
Suracid Blue RW
Kenanthrol Blue BL
Acid Brilliant Blue RAW
Elbenyl Blue C-BN
Rybacid Blue R
Best Acid Milling Blue NBL
Youhaotracid Brilliant Blue RAWL
Acid Milling Blue RAW
Vicoacid Blue 80
Iragon Blue ABHL 80
Weak Acid Brilliant Blue RAWL
Dycosweak Acid Brilliant Blue RAW
Sanolin Blue NBL
Identifiers:
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:
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);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 680.71 g/mol | CAS Common Chemistry |
| 680.7120000000003 g/mol | RDKit | |
| 680.12389648 g/mol | RDKit | |
| 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 Ų | RDKit |
| LogP | 5.531520000000005 | RDKit |
| Molar Refractivity | 178.75759999999968 | RDKit |
