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Chrome Azurol S
CAS: 1667-99-8 | C23H16Cl2Na3O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1667-99-8
Molecular Formula:
C23H16Cl2Na3O9S
Molecular Mass:
608.32 g/mol
Names and Synonyms:
Chrome Azurol S
Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, sodium salt (1:3)
Chrome Azurol S
C.I. Mordant Blue 29, trisodium salt
Benzoic acid, 5-[(3-carboxy-5-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)(2,6-dichloro-3-sulfophenyl)methyl]-2-hydroxy-3-methyl-, trisodium salt
C.I. 43825
Antracromo Azurol BS
Chromine Sky Blue S
Chromoxane Pure Blue BLD
Alberon
C.I. Mordant Blue 29
Chrome Azurole S
Chromazurine S
Mordant Blue 29
Identifiers:
SMILES:
CC1=CC(=C(c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O.[Na].[Na].[Na]
InChI:
InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;
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 | 608.32 g/mol | CAS Common Chemistry |
| 608.3150000000003 g/mol | RDKit | |
| 606.958516292 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chrome_Azurol_S | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C(O)C1=CC(C=C(C1=O)C)=C(C=2C=C(C(=O)O)C(O)=C(C2)C)C=3C(Cl)=CC=C(C3Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;; | CAS Common Chemistry |
| InChI Key | InChIKey=CDFOMXJPJYJERC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Mordant Blue 29 | CAS Common Chemistry |
| Chrome Azurol S | CAS Common Chemistry | |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.26999999999998 Ų | RDKit |
| LogP | 3.1518200000000007 | RDKit |
| Molar Refractivity | 143.84649999999996 | RDKit |
