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Molecule
Disperse Black 9
CAS: 12222-69-4 · C16H20N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12222-69-4
- Molecular Formula
- C16H20N4O2
- Molecular Mass
- 300.36 g/mol
Identifiers
CAS Registry Number
12222-69-4
SMILES
Nc1ccc(N=Nc2ccc(N(CCO)CCO)cc2)cc1
InChI Key
NZKTVPCPQIEVQT-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N4O2/c17-13-1-3-14(4-2-13)18-19-15-5-7-16(8-6-15)20(9-11-21)10-12-22/h1-8,21-22H,9-12,17H2
Names and Synonyms
- Disperse Black 9 Common Name
- Ethanol, 2,2′-[[4-[2-(4-aminophenyl)diazenyl]phenyl]imino]bis- Synonym
- Ethanol, 2,2′-[[p-[(p-aminophenyl)azo]phenyl]imino]di- Synonym
- Ethanol, 2,2′-[[4-[(4-aminophenyl)azo]phenyl]imino]bis- Synonym
- 2,2′-[[4-[2-(4-Aminophenyl)diazenyl]phenyl]imino]bis[ethanol] Synonym
- 4-Amino-4′-[bis(β-hydroxyethyl)amino]azobenzene Synonym
- Disperse Black 9 Synonym
- C.I. 111301 Synonym
- Eastman Black SN Synonym
- C.I. Disperse Black 9 Synonym
- Amacel Black 3G Synonym
- Artisil Diazo Black SGVW Synonym
- 4-(4′-Anilinoazo)-N,N-bis(2-hydroxyethyl)aniline Synonym
- Disperse Black No. 9 Synonym
- 2,2′-((4-((4-Aminophenyl)diazenyl)phenyl)azanediyl)diethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.36 g/mol | CAS Common Chemistry |
| 300.36199999999997 g/mol | RDKit | |
| 300.362 g/mol | RDKit | |
| Canonical SMILES | OCCN(C1=CC=C(N=NC2=CC=C(N)C=C2)C=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N4O2/c17-13-1-3-14(4-2-13)18-19-15-5-7-16(8-6-15)20(9-11-21)10-12-22/h1-8,21-22H,9-12,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NZKTVPCPQIEVQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disperse Black 9 | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 2.4752 | RDKit |
| Molar Refractivity | 87.85700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 300.15862588 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
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.
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MW = 300.36 g/mol. Edit any field — others recompute live.
