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Molecule
Chrome Azurol S
CAS: 1667-99-8 · C23H16Cl2Na3O9S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1667-99-8
- Molecular Formula
- C23H16Cl2Na3O9S
- Molecular Mass
- 608.32 g/mol
Identifiers
CAS Registry Number
1667-99-8
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 Key
CDFOMXJPJYJERC-UHFFFAOYSA-N
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);;;
Names and Synonyms
- Chrome Azurol S Common Name
- 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) Synonym
- Chrome Azurol S Synonym
- C.I. Mordant Blue 29, trisodium salt Synonym
- 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 Synonym
- C.I. 43825 Synonym
- Antracromo Azurol BS Synonym
- Chromine Sky Blue S Synonym
- Chromoxane Pure Blue BLD Synonym
- Alberon Synonym
- C.I. Mordant Blue 29 Synonym
- Chrome Azurole S Synonym
- Chromazurine S Synonym
- Mordant Blue 29 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.32 g/mol | CAS Common Chemistry |
| 608.3150000000003 g/mol | RDKit | |
| 608.315 g/mol | RDKit | |
| 611.326 g/mol | chempirical lib | |
| 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 |
| 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 |
| 166.27 Ų | RDKit | |
| LogP | 3.1518200000000007 | RDKit |
| 3.1518 | RDKit | |
| Molar Refractivity | 143.84649999999996 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.087 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 606.958516292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 608.32 g/mol. Edit any field — others recompute live.
