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Chrome Dark Blue
CAS: 1058-92-0 | C16H11ClN2Na2O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1058-92-0
Molecular Formula:
C16H11ClN2Na2O9S2
Molecular Weight:
520.8360000000001 g/mol
Names and Synonyms:
Chrome Dark Blue
2,7-Naphthalenedisulfonic acid, 3-[2-(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxy-, sodium salt (1:2)
C.I. Mordant Blue 13, disodium salt
Eriochrome Blue SE
C.I. Mordant Blue 13
2,7-Naphthalenedisulfonic acid, 3-[(5-chloro-2-hydroxyphenyl)azo]-4,5-dihydroxy-, disodium salt
C.I. 16680
Acid Alizarine Blue B
Acid Chrome Blue A
Acid Chrome Dark Blue
Acid Chrome Navy Blue B
Alizarine Blue B
Alizarine Chrome Blue B
Atlantichrome Blue B
Azochromol Blue B
Chrome Blue BL
Chrome Fast Blue 2B
Chrome Fast Navy Blue B
Diamond Fast Blue BL
Fast Mordant Blue B
Java Chrome Fast Blue B
Magracrom Blue A
Mitsui Chrome Fast Blue BX
Mordant Blue B
Omega Chrome Fast Blue B
Omega Chrome Fast Blue BHA
Plasmo Corinth
Showa Fast Mordant Blue B
Sunchromine Fast Blue MB
Symulon Fast Mordant Blue B
Tertrochrome Blue MB
Plasmocorinth B
Calcium fast purple
Diacromo Blue SB
Disodium 1,8-dihydroxy-2-(2-hydroxy-5-chlorophenylazo)-3,6-naphthalenedisulfonate
Alizarin Blue B
Mordant Blue 13
Chrome Dark Blue
Orbokrom Blue BL
Erio SE
Chrome Blue SE
Omega Chrome Fast Blue BI
Chromium dark blue
Identifiers:
SMILES:
O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1.[Na].[Na]
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);;
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 | 520.84 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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);; None | Legacy Database |
| cas-inchi-key | InChIKey=FBMLEMHVQQPBOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Chrome Dark Blue None | Legacy Database |
| LogP | 2.757200000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 520.8360000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 519.938988172 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 32 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 9 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 194.14999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 115.70760000000003 | RDKit |
