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Solvent Yellow 21
CAS: 5601-29-6 | C34H27CrN8O6+2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5601-29-6
Molecular Formula:
C34H27CrN8O6+2
Molecular Weight:
695.6360000000002 g/mol
Names and Synonyms:
Solvent Yellow 21
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)
Chromate(1-), bis[2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]benzoato(2-)]-, hydrogen
Chromium, bis[o-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)azo]benzoato]-
Chromate(1-), bis[2-[[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]azo-κN1]benzoato(2-)-κO]-, hydrogen
Benzoic acid, 2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-, chromium complex
Fenaplex Yellow NR
Neutralan Yellow G
Neutrichrome Yellow JRL
Orasol Yellow GRLN
Supralan Yellow NR
Zapon Fast Yellow R
C.I. Solvent Yellow 21
Vali Fast Yellow 3107
Vali Fast Yellow 3105
Stenolana Yellow MR
C.I. Acid Yellow 121
Lampronol Light Yellow 2RN
C.I. Acid Yellow 161
Kayakalan Yellow GL
C.I. Acid Yellow 59
Coranil Fast Yellow G
Lanyl Yellow GG
Remalan Fast Yellow G
Isolan Yellow GLS
Ortolan Yellow G
Endanil Yellow JR
Ostalan Yellow 2GL
Acid Yellow 59
Solvent Yellow 21
Acid Yellow 121
Acid Yellow 161
Lanasyn Yellow 2GLN
C.I. Acid Yellow 162
Lanafast Yellow GL
Acid Yellow 162
C.I. Acid Yellow 129
Cibalan Yellow 2GL
Lanasyn Yellow 2GW
Acid Yellow 129
C.I. Acid Yellow 171
Irgalan Yellow 2GL
Amichrome Light Yellow 2RL
C.I. Acid Yellow 118
Vialon Fast Yellow GL
Vialon Fast Yellow G
Oleosol Fast Yellow 2G
Acid Yellow 171
Acid Yellow 118
Valiosol Yellow 4120T
Solcorom Yellow P
Kayakalan Yellow GL 143
Oleosol Yellow 2G
Lanyl Yellow GS
Filamid Yellow R
Irgalan Yellow 2GL-KWL
Tirasol Yellow
Yellow J 12
Trialan Yellow GLN
Taigalan Yellow 2GL
Neutrilan Yellow S-GR
Ostalan Yellow F 2GL
Trialan Yellow 2GL
Covanyl Yellow SLW
Navitan Yellow 2GLN
Vicoacid Yellow 59
Eukesolar Yellow GL
Acid Yellow 2GLN
Navilan Yellow 2GLN
Relon Yellow 7R
Solvent Yellow BL
Y 20
Solvent Yelow 21
Vali Fast Yellow 3120
Oracet YW 160
Identifiers:
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:
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
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 | 695.64 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=IHWYTZCAOLKLQM-UHFFFAOYSA-M None | Legacy Database |
| cas-name | Solvent Yellow 21 None | Legacy Database |
| LogP | 4.511540000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 695.6360000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 695.1447659241801 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 49 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 9 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 197.84999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 173.8812999999997 | RDKit |
