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Molecule
Chromate(1-), Bis[1-[2-(Hydroxy-Κo)-4-Nitrophenyl]Diazenyl-2-Naphthalenolato(2-)-Κo]-, Hydrogen (1:1), (Oc-6-22′)-
CAS: 32517-36-5 · C32H19CrN6O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32517-36-5
- Molecular Formula
- C32H19CrN6O8
- Molecular Mass
- 667.53 g/mol
Identifiers
CAS Registry Number
32517-36-5
SMILES
O=[N+]([O-])c1ccc(N=Nc2c([O-])ccc3ccccc23)c(O)c1.O=[N+]([O-])c1ccc(N=Nc2c([O-])ccc3ccccc23)c([O-])c1.[Cr+3]
InChI Key
DUPQRZOWWZZGJE-UHFFFAOYSA-K
InChI
InChI=1S/2C16H11N3O4.Cr/c2*20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;/h2*1-9,20-21H;/q;;+3/p-3
Names and Synonyms
- Chromate(1-), Bis[1-[2-(Hydroxy-Κo)-4-Nitrophenyl]Diazenyl-2-Naphthalenolato(2-)-Κo]-, Hydrogen (1:1), (Oc-6-22′)- Systematic Name
- Chromate(1-), bis[1-[2-(hydroxy-κO)-4-nitrophenyl]diazenyl-2-naphthalenolato(2-)-κO]-, hydrogen (1:1), (OC-6-22′)- Synonym
- Chromate(1-), bis[1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphtholato(2-)]-, hydrogen Synonym
- Chromate(1-), bis[1-[(2-hydroxy-4-nitrophenyl)azo]-2-naphthalenolato(2-)]-, hydrogen, (OC-6-22′)- Synonym
- C.I. Acid Black 123 Synonym
- Chromate(1-), bis[1-[[2-(hydroxy-κO)-4-nitrophenyl]azo-κN1]-2-naphthalenolato(2-)-κO]-, hydrogen, (OC-6-22′)- Synonym
- 2-Naphthalenol, 1-[(2-hydroxy-4-nitrophenyl)azo]-, chromium complex Synonym
- Vali Fast Black 3804 Synonym
- C.I. Acid Black 63 Synonym
- Nylomine Black D-R Synonym
- Zapon Fast Black RE Synonym
- Zapon Fast Black B Synonym
- C.I. Solvent Black 34 Synonym
- Kayakalan Black RBL Synonym
- Vialon Fast Black R Synonym
- Amichrome Light Black RBLL Synonym
- Ortolan Black RL Synonym
- Solvent Black 34 Synonym
- C.I. 12195 Synonym
- Trialan Black RB Synonym
- Eukesolar Black RL Synonym
- Dorolan Black RB Synonym
- Acid Black 63 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 667.53 g/mol | CAS Common Chemistry |
| 667.5340000000003 g/mol | RDKit | |
| 667.534 g/mol | RDKit | |
| 672.574 g/mol | chempirical lib | |
| Canonical SMILES | [H+].O=N(=O)C1=CC=C2N=[N]3C=4C([O-][Cr+3]563([O-]C7=CC=C8C=CC=CC8=C7[N]6=NC9=CC=C(C=C9[O-]5)N(=O)=O)[O-]C2=C1)=CC=C%10C=CC=CC%104 | CAS Common Chemistry |
| InChI | InChI=1S/2C16H11N3O4.Cr/c2*20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;/h2*1-9,20-21H;/q;;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUPQRZOWWZZGJE-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Chromate(1-), bis[1-[2-(hydroxy-κO)-4-nitrophenyl]diazenyl-2-naphthalenolato(2-)-κO]-, hydrogen (1:1), (OC-6-22′)- | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 225.13 Ų | RDKit |
| LogP | 7.2507000000000055 | RDKit |
| 7.2507 | RDKit | |
| Molar Refractivity | 162.4435999999998 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 667.066944068 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 |
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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 = 667.53 g/mol. Edit any field — others recompute live.
