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Molecule
Azochromol Blue B
CAS: 1058-92-0 · C16H11ClN2Na2O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1058-92-0
- Molecular Formula
- C16H11ClN2Na2O9S2
- Molecular Mass
- 520.84 g/mol
Identifiers
CAS Registry Number
1058-92-0
SMILES
O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI Key
FBMLEMHVQQPBOJ-UHFFFAOYSA-N
InChI
InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);;
Names and Synonyms
- Azochromol Blue B Synonym
- Chrome Blue BL Synonym
- Chrome Dark Blue Synonym
- 2,7-Naphthalenedisulfonic acid, 3-[2-(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxy-, sodium salt (1:2) Synonym
- C.I. Mordant Blue 13, disodium salt Synonym
- Eriochrome Blue SE Synonym
- C.I. Mordant Blue 13 Synonym
- 2,7-Naphthalenedisulfonic acid, 3-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydroxy-, disodium salt Synonym
- C.I. 16680 Synonym
- Acid Alizarine Blue B Synonym
- Acid Chrome Blue A Synonym
- Acid Chrome Dark Blue Synonym
- Acid Chrome Navy Blue B Synonym
- Alizarine Blue B Synonym
- Alizarine Chrome Blue B Synonym
- Atlantichrome Blue B Synonym
- Chrome Fast Blue 2B Synonym
- Chrome Fast Navy Blue B Synonym
- Diamond Fast Blue BL Synonym
- Fast Mordant Blue B Synonym
- Java Chrome Fast Blue B Synonym
- Magracrom Blue A Synonym
- Mitsui Chrome Fast Blue BX Synonym
- Mordant Blue B Synonym
- Omega Chrome Fast Blue B Synonym
- Omega Chrome Fast Blue BHA Synonym
- Plasmo Corinth Synonym
- Showa Fast Mordant Blue B Synonym
- Sunchromine Fast Blue MB Synonym
- Symulon Fast Mordant Blue B Synonym
- Tertrochrome Blue MB Synonym
- Plasmocorinth B Synonym
- Calcium fast purple Synonym
- Diacromo Blue SB Synonym
- Disodium 1,8-dihydroxy-2-(2-hydroxy-5-chlorophenylazo)-3,6-naphthalenedisulfonate Synonym
- Alizarin Blue B Synonym
- Mordant Blue 13 Synonym
- Chrome Dark Blue Synonym
- Orbokrom Blue BL Synonym
- Erio SE Synonym
- Chrome Blue SE Synonym
- Omega Chrome Fast Blue BI Synonym
- Chromium dark blue Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.84 g/mol | CAS Common Chemistry |
| 520.8360000000001 g/mol | RDKit | |
| 520.836 g/mol | RDKit | |
| 522.835 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(O)C2=C(O)C(N=NC3=CC(Cl)=CC=C3O)=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H11ClN2O9S2.2Na/c17-8-1-2-11(20)10(5-8)18-19-15-13(30(26,27)28)4-7-3-9(29(23,24)25)6-12(21)14(7)16(15)22;;/h1-6,20-22H,(H,23,24,25)(H,26,27,28);; | CAS Common Chemistry |
| InChI Key | InChIKey=FBMLEMHVQQPBOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chrome Dark Blue | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 194.14999999999998 Ų | RDKit |
| 194.15 Ų | RDKit | |
| LogP | 2.757200000000002 | RDKit |
| 2.7572 | RDKit | |
| Molar Refractivity | 115.70760000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 519.938988172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 520.84 g/mol. Edit any field — others recompute live.
