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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 Weight:
680.7120000000003 g/mol
Names and Synonyms:
Acid Blue 80
Common Name
Sanolin Blue NBL
Synonym
Dycosweak Acid Brilliant Blue RAW
Synonym
Weak Acid Brilliant Blue RAWL
Synonym
Iragon Blue ABHL 80
Synonym
Vicoacid Blue 80
Synonym
Acid Milling Blue RAW
Synonym
Youhaotracid Brilliant Blue RAWL
Synonym
Best Acid Milling Blue NBL
Synonym
Rybacid Blue R
Synonym
Elbenyl Blue C-BN
Synonym
Acid Brilliant Blue RAW
Synonym
Kenanthrol Blue BL
Synonym
Suracid Blue RW
Synonym
Polar Blue RAWL
Synonym
Triacid Fast Milling Blue RAW
Synonym
Lerui Acid Brilliant Blue RAWL
Synonym
Naphthazine Blue BL
Synonym
Brilliant Blue Anthraquinone
Synonym
Tracid Brilliant Blue RAW
Synonym
Elite Brilliant Blue RAW
Synonym
Blue RAW
Synonym
Anadurm Blue M-BL
Synonym
Sandolan Milling N-BL
Synonym
Sandolan Milling Blue N-BL
Synonym
Nylosan Blue F-L 150
Synonym
Weak Acid Brilliant Blue RAW
Synonym
Coomassie Blue B
Synonym
Polar Brilliant Blue RAWL
Synonym
C-WR Blue 10
Synonym
Endanil Blue B
Synonym
Acid Blue 80
Synonym
Acid Brilliant Blue RAWL
Synonym
Atlantic Alizarine Milling Blue RB
Synonym
Stenolana Brilliant Blue BL
Synonym
Acid Brilliant Blue Anthraquinone
Synonym
Nylosan Blue C-L
Synonym
Nylosan Blue F-L
Synonym
Acid Anthraquinone Brilliant Blue
Synonym
Polar Brilliant Blue RAW
Synonym
C.I. Acid Blue 80
Synonym
Brilliant Alizarine Milling Blue BL
Synonym
Alizarine Milling Blue R
Synonym
Alizarine Fast Blue R
Synonym
C.I. 61585
Synonym
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, disodium salt
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-, sodium salt (1:2)
Synonym
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 680.71 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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);; None | Legacy Database |
| cas-inchi-key | InChIKey=VIRSAFQEDINDQI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acid Blue 80 None | Legacy Database |
| LogP | 5.531520000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 680.7120000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 680.12389648 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 46 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 166.93999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 178.75759999999968 | RDKit |