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Direct Yellow 12
CAS: 2870-32-8 | C30H28N4Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2870-32-8
Molecular Formula:
C30H28N4Na2O8S2
Molecular Weight:
682.6880000000004 g/mol
Names and Synonyms:
Direct Yellow 12
Kayaku Chrysophenine GE
Fixanol Yellow 3G
Fenamin Yellow CP
Diphenyl Chrysoine 3GP
Erie Yellow Y
Direct Yellow CV
Direct Yellow CHD
Direct Yellow 12
Direct Yellow C
Diphenyl Chrysoine 3G
Diazamine Yellow C
Cotton Yellow CH
Chrysophenine YA-CF
Chrysophenine NS
Chrysophenine GP
Chrysophenine G Extra
Chrysophenine Extra
Chrysophenine ESP
Chrysophenine Y
Chrysophenine
Chrome Leather Yellow CH
Calcomine Brilliant Yellow
Benzo Yellow LG
Benzanil Yellow CH
Aurophenine O
Atlantic Chrysophenine YA
Amanil Chrysophenine G
Airedale Yellow CHD
C.I. 24895
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[(4-ethoxyphenyl)azo]-, disodium salt
C.I. Direct Yellow 12
LA 1120
Direct Yellow G
NSC 47745
Kayafect Yellow S
Chrysophenine Yellow
Direct Frosted Yellow G
Direct Frozen Yellow G
Chrysophrenin G
Kayaku Chrysophenine
Chrysophenine KG Conc
Direct Chrysophenine G
Vondacel Yellow CG
Chrysophenine J
Chrysophenine G
Tertrodirect Yellow CG
Shikiso Chrysophenine GX
Pontamine Yellow CH
Peeramine Chrysophenine YA
Nylomine Acid Yellow C 4R
Mitsui Chrysophenine G 400
Mitsui Chrysophenine KG
Mitsui Chrysophenine G
Kayaku Chrysophenine GX
Kayaku Chrysophenine GN
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[2-(4-ethoxyphenyl)diazenyl]-, sodium salt (1:2)
Identifiers:
SMILES:
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na].[Na]
InChI:
InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);;
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 | 682.69 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)C1=CC(N=NC2=CC=C(OCC)C=C2)=CC=C1C=CC3=CC=C(N=NC4=CC=C(OCC)C=C4)C=C3S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C30H28N4O8S2.2Na/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2;;/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40);; None | Legacy Database |
| cas-inchi-key | InChIKey=VOICIIARQRFWIW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Direct Yellow 12 None | Legacy Database |
| LogP | 7.217000000000009 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 682.6880000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 682.114394416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 46 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 176.64 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 176.52319999999963 | RDKit |
