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Molecule
2,2′-[[4-[2-(4-Aminophenyl)Diazenyl]-3-Methylphenyl]Imino]Bis[Ethanol]
CAS: 104226-21-3 · C17H22N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104226-21-3
- Molecular Formula
- C17H22N4O2
- Molecular Mass
- 314.39 g/mol
Identifiers
CAS Registry Number
104226-21-3
SMILES
Cc1cc(N(CCO)CCO)ccc1N=Nc1ccc(N)cc1
InChI Key
YSVKKVUAUKQDBY-UHFFFAOYSA-N
InChI
InChI=1S/C17H22N4O2/c1-13-12-16(21(8-10-22)9-11-23)6-7-17(13)20-19-15-4-2-14(18)3-5-15/h2-7,12,22-23H,8-11,18H2,1H3
Names and Synonyms
- 2,2′-[[4-[2-(4-Aminophenyl)Diazenyl]-3-Methylphenyl]Imino]Bis[Ethanol] Systematic Name
- Ethanol, 2,2′-[[4-[2-(4-aminophenyl)diazenyl]-3-methylphenyl]imino]bis- Synonym
- Ethanol, 2,2′-[[4-[(4-aminophenyl)azo]-3-methylphenyl]imino]bis- Synonym
- 2,2′-[[4-[2-(4-Aminophenyl)diazenyl]-3-methylphenyl]imino]bis[ethanol] Synonym
- 3-Methyl-4-(4′-anililnoazo)-N,N-bis(2-hydroxyethyl)aniline Synonym
- HC Yellow No. 7 Synonym
- HC Yellow 7 Synonym
- HC Yellow 77 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.39 g/mol | CAS Common Chemistry |
| 314.38900000000007 g/mol | RDKit | |
| 314.389 g/mol | RDKit | |
| Canonical SMILES | OCCN(C1=CC=C(N=NC2=CC=C(N)C=C2)C(=C1)C)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N4O2/c1-13-12-16(21(8-10-22)9-11-23)6-7-17(13)20-19-15-4-2-14(18)3-5-15/h2-7,12,22-23H,8-11,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSVKKVUAUKQDBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 2,2′-[[4-[2-(4-Aminophenyl)diazenyl]-3-methylphenyl]imino]bis[ethanol] | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.44 Ų | RDKit |
| 94.21 Ų | chempirical lib | |
| LogP | 2.78362 | RDKit |
| 2.7836 | RDKit | |
| Molar Refractivity | 92.59400000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 314.174275944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 314.39 g/mol. Edit any field — others recompute live.
