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Molecule
Solvent Yellow 21
CAS: 5601-29-6 · C34H27CrN8O6+2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5601-29-6
- Molecular Formula
- C34H27CrN8O6+2
- Molecular Mass
- 695.64 g/mol
Identifiers
CAS Registry Number
5601-29-6
SMILES
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C(=O)O.Cc1[n-]n(-c2ccccc2)c(=O)c1N=[NH+]c1ccccc1C(=O)O.[Cr+3]
InChI Key
IHWYTZCAOLKLQM-UHFFFAOYSA-M
InChI
InChI=1S/2C17H13N4O3.Cr/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;/h2*2-10H,1H3,(H,23,24);/q2*-1;+3/p-1
Names and Synonyms
- Solvent Yellow 21 Synonym
- Chromate(1-), bis[2-[2-[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]diazenyl-κN1]benzoato(2-)-κO]-, hydrogen (1:1) Synonym
- Chromate(1-), bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]-, hydrogen Synonym
- Chromium, bis[o-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)azo]benzoato]- Synonym
- Chromate(1-), bis[2-[[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]azo-κN1]benzoato(2-)-κO]-, hydrogen Synonym
- Benzoic acid, 2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-, chromium complex Synonym
- Fenaplex Yellow NR Synonym
- Neutralan Yellow G Synonym
- Neutrichrome Yellow JRL Synonym
- Orasol Yellow GRLN Synonym
- Supralan Yellow NR Synonym
- Zapon Fast Yellow R Synonym
- C.I. Solvent Yellow 21 Synonym
- Vali Fast Yellow 3107 Synonym
- Vali Fast Yellow 3105 Synonym
- Stenolana Yellow MR Synonym
- C.I. Acid Yellow 121 Synonym
- Lampronol Light Yellow 2RN Synonym
- C.I. Acid Yellow 161 Synonym
- Kayakalan Yellow GL Synonym
- C.I. Acid Yellow 59 Synonym
- Coranil Fast Yellow G Synonym
- Lanyl Yellow GG Synonym
- Remalan Fast Yellow G Synonym
- Isolan Yellow GLS Synonym
- Ortolan Yellow G Synonym
- Endanil Yellow JR Synonym
- Ostalan Yellow 2GL Synonym
- Acid Yellow 59 Synonym
- Solvent Yellow 21 Synonym
- Acid Yellow 121 Synonym
- Acid Yellow 161 Synonym
- Lanasyn Yellow 2GLN Synonym
- C.I. Acid Yellow 162 Synonym
- Lanafast Yellow GL Synonym
- Acid Yellow 162 Synonym
- C.I. Acid Yellow 129 Synonym
- Cibalan Yellow 2GL Synonym
- Lanasyn Yellow 2GW Synonym
- Acid Yellow 129 Synonym
- C.I. Acid Yellow 171 Synonym
- Irgalan Yellow 2GL Synonym
- Amichrome Light Yellow 2RL Synonym
- C.I. Acid Yellow 118 Synonym
- Vialon Fast Yellow GL Synonym
- Vialon Fast Yellow G Synonym
- Oleosol Fast Yellow 2G Synonym
- Acid Yellow 171 Synonym
- Acid Yellow 118 Synonym
- Valiosol Yellow 4120T Synonym
- Solcorom Yellow P Synonym
- Kayakalan Yellow GL 143 Synonym
- Oleosol Yellow 2G Synonym
- Lanyl Yellow GS Synonym
- Filamid Yellow R Synonym
- Irgalan Yellow 2GL-KWL Synonym
- Tirasol Yellow Synonym
- Yellow J 12 Synonym
- Trialan Yellow GLN Synonym
- Taigalan Yellow 2GL Synonym
- Neutrilan Yellow S-GR Synonym
- Ostalan Yellow F 2GL Synonym
- Trialan Yellow 2GL Synonym
- Covanyl Yellow SLW Synonym
- Navitan Yellow 2GLN Synonym
- Vicoacid Yellow 59 Synonym
- Eukesolar Yellow GL Synonym
- Acid Yellow 2GLN Synonym
- Navilan Yellow 2GLN Synonym
- Relon Yellow 7R Synonym
- Solvent Yellow BL Synonym
- Y 20 Synonym
- Solvent Yelow 21 Synonym
- Vali Fast Yellow 3120 Synonym
- Oracet YW 160 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 695.64 g/mol | CAS Common Chemistry |
| 695.6360000000002 g/mol | RDKit | |
| 695.636 g/mol | RDKit | |
| 702.692 g/mol | chempirical lib | |
| Canonical SMILES | [H+].O=C1[O-][Cr+3]234(O=C5[C-](N=[N]2C=6C=CC=CC16)C(=NN5C=7C=CC=CC7)C)O=C8[C-](N=[N]4C=9C=CC=CC9C(=O)[O-]3)C(=NN8C=%10C=CC=CC%10)C | CAS Common Chemistry |
| InChI | InChI=1S/2C17H13N4O3.Cr/c2*1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24;/h2*2-10H,1H3,(H,23,24);/q2*-1;+3/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IHWYTZCAOLKLQM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Solvent Yellow 21 | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 197.84999999999997 Ų | RDKit |
| 197.85 Ų | RDKit | |
| 206.54 Ų | chempirical lib | |
| LogP | 4.511540000000002 | RDKit |
| 4.5115 | RDKit | |
| Molar Refractivity | 173.8812999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 2 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| Exact Mass | 695.1447659241801 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 695.64 g/mol. Edit any field — others recompute live.
