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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.

External Resources

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

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