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Molecule
Naphthol Green B
CAS: 19381-50-1 · C30H15FeN3Na3O15S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19381-50-1
- Molecular Formula
- C30H15FeN3Na3O15S3
- Molecular Mass
- 878.47 g/mol
Identifiers
CAS Registry Number
19381-50-1
SMILES
O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=N[O-].O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=N[O-].O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=N[O-].[Fe+3].[Na+].[Na+].[Na+]
InChI Key
ZHHKVLCBIBQGKO-UHFFFAOYSA-H
InChI
InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,13H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6
Names and Synonyms
- Naphthol Green B Common Name
- Ferrate(3-), tris[5,6-dihydro-5-(hydroxyimino-κN)-6-(oxo-κO)-2-naphthalenesulfonato(2-)]-, sodium (1:3) Synonym
- Iron, tris(5,6-dihydro-5,6-dioxo-2-naphthalenesulfonic acid 5-oximato)-, trisodium salt Synonym
- Ferrate(3-), tris[5,6-dihydro-5-(hydroxyimino)-6-oxo-2-naphthalenesulfonato(2-)-N5,O6]-, trisodium Synonym
- C.I. Acid Green 1 Synonym
- Ferrate(3-), tris[5,6-dihydro-5-(hydroxyimino-κN)-6-(oxo-κO)-2-naphthalenesulfonato(2-)]-, trisodium Synonym
- 2-Naphthalenesulfonic acid, 5,6-dihydro-5-(hydroxyimino)-6-oxo-, iron complex Synonym
- Ext D and C Green No. 1 Synonym
- D and C Green 1 Synonym
- C.I. 10020 Synonym
- Naphthol Green B Synonym
- Naphthol Green Synonym
- Acid Green 1 Synonym
- Basacid Green 970 Synonym
- Japan Green 401 Synonym
- Japan Green No. 401 Synonym
- NSC 9830 Synonym
- Ext D & C Green 1 Synonym
- Colocid Green B Synonym
- Vicoacid Naphthol Green B Synonym
- Covanyl Green B Synonym
- Acid Green 1-39005 Synonym
- Triacid Green B Synonym
- Basovit Green 971 Synonym
- Indacid Green B Synonym
- Devarcid Green VA Synonym
- Acid Vaporaid Green PXC Synonym
- Dinacid Voporaid Green PXC Synonym
- Cogilor Green 611.31 Synonym
- Sicomet Green S 10020 Synonym
- Covalene Green B Synonym
- Cogilor Green 611.31-90044 Synonym
- Sakolan Green 4ZH Synonym
- Naphthol Green B 90044 Synonym
- Green No. 401 Synonym
- Green 401 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 878.47 g/mol | CAS Common Chemistry |
| 878.4720000000002 g/mol | RDKit | |
| 878.472 g/mol | RDKit | |
| 889.539 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naphthol_Green_B | CAS Common Chemistry |
| Canonical SMILES | [Na+].O=S(=O)([O-])C=1C=CC2=C(C=CC3=O[Fe+3]45(O=C6C=CC=7C=C(C=CC7C6=[N]4[O-])S(=O)(=O)[O-])(O=C8C=CC=9C=C(C=CC9C8=[N]5[O-])S(=O)(=O)[O-])[N]([O-])=C32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/3C10H7NO5S.Fe.3Na/c3*12-9-4-1-6-5-7(17(14,15)16)2-3-8(6)10(9)11-13;;;;/h3*1-5,13H,(H,14,15,16);;;;/q;;;+3;3*+1/p-6 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHHKVLCBIBQGKO-UHFFFAOYSA-H | CAS Common Chemistry |
| Name | C.I. Acid Green 1 | CAS Common Chemistry |
| Naphthol Green B | CAS Common Chemistry | |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 329.07 Ų | RDKit |
| 342.09 Ų | chempirical lib | |
| LogP | -7.570000000000006 | RDKit |
| -7.57 | RDKit | |
| Molar Refractivity | 175.05059999999978 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 877.8707751200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 878.47 g/mol. Edit any field — others recompute live.
