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Molecule
Direct Yellow 12
CAS: 2870-32-8 · C30H28N4Na2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2870-32-8
- Molecular Formula
- C30H28N4Na2O8S2
- Molecular Mass
- 682.69 g/mol
Identifiers
CAS Registry Number
2870-32-8
SMILES
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1.[Na].[Na]
InChI Key
VOICIIARQRFWIW-UHFFFAOYSA-N
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);;
Names and Synonyms
- Direct Yellow 12 Common Name
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[2-(4-ethoxyphenyl)diazenyl]-, sodium salt (1:2) Synonym
- Kayaku Chrysophenine GN Synonym
- Kayaku Chrysophenine GX Synonym
- Mitsui Chrysophenine G Synonym
- Mitsui Chrysophenine KG Synonym
- Mitsui Chrysophenine G 400 Synonym
- Nylomine Acid Yellow C 4R Synonym
- Peeramine Chrysophenine YA Synonym
- Pontamine Yellow CH Synonym
- Shikiso Chrysophenine GX Synonym
- Tertrodirect Yellow CG Synonym
- Chrysophenine G Synonym
- Chrysophenine J Synonym
- Vondacel Yellow CG Synonym
- Direct Chrysophenine G Synonym
- Chrysophenine KG Conc Synonym
- Kayaku Chrysophenine Synonym
- Chrysophrenin G Synonym
- Direct Frozen Yellow G Synonym
- Direct Frosted Yellow G Synonym
- Chrysophenine Yellow Synonym
- Kayafect Yellow S Synonym
- NSC 47745 Synonym
- Direct Yellow G Synonym
- LA 1120 Synonym
- C.I. Direct Yellow 12 Synonym
- Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[(4-ethoxyphenyl)azo]-, disodium salt Synonym
- C.I. 24895 Synonym
- Airedale Yellow CHD Synonym
- Amanil Chrysophenine G Synonym
- Atlantic Chrysophenine YA Synonym
- Aurophenine O Synonym
- Benzanil Yellow CH Synonym
- Benzo Yellow LG Synonym
- Calcomine Brilliant Yellow Synonym
- Chrome Leather Yellow CH Synonym
- Chrysophenine Synonym
- Chrysophenine Y Synonym
- Chrysophenine ESP Synonym
- Chrysophenine Extra Synonym
- Chrysophenine G Extra Synonym
- Chrysophenine GP Synonym
- Chrysophenine NS Synonym
- Chrysophenine YA-CF Synonym
- Cotton Yellow CH Synonym
- Diazamine Yellow C Synonym
- Diphenyl Chrysoine 3G Synonym
- Direct Yellow C Synonym
- Direct Yellow 12 Synonym
- Direct Yellow CHD Synonym
- Direct Yellow CV Synonym
- Erie Yellow Y Synonym
- Diphenyl Chrysoine 3GP Synonym
- Fenamin Yellow CP Synonym
- Fixanol Yellow 3G Synonym
- Kayaku Chrysophenine GE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 682.69 g/mol | CAS Common Chemistry |
| 682.6880000000004 g/mol | RDKit | |
| 682.688 g/mol | RDKit | |
| 684.69 g/mol | chempirical lib | |
| Canonical SMILES | [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 | CAS Common Chemistry |
| 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);; | CAS Common Chemistry |
| InChI Key | InChIKey=VOICIIARQRFWIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Direct Yellow 12 | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 176.64 Ų | RDKit |
| LogP | 7.217000000000009 | RDKit |
| 7.217 | RDKit | |
| Molar Refractivity | 176.52319999999963 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 682.114394416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| 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 = 682.69 g/mol. Edit any field — others recompute live.
