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Molecule
Hc Blue 2
CAS: 33229-34-4 · C12H19N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33229-34-4
- Molecular Formula
- C12H19N3O5
- Molecular Mass
- 285.30 g/mol
Identifiers
CAS Registry Number
33229-34-4
SMILES
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
InChI Key
MIWUTEVJIISHCP-UHFFFAOYSA-N
InChI
InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2
Names and Synonyms
- Hc Blue 2 Common Name
- Ethanol, 2,2′-[[4-[(2-hydroxyethyl)amino]-3-nitrophenyl]imino]bis- Synonym
- Ethanol, 2,2′-[[4-[(2-hydroxyethyl)amino]-3-nitrophenyl]imino]di- Synonym
- 2,2′-[[4-[(2-Hydroxyethyl)amino]-3-nitrophenyl]imino]bis[ethanol] Synonym
- N1,N4,N4-Tris(2-hydroxyethyl)-2-nitro-p-phenylenediamine Synonym
- N,N′,N′-Tris(2-hydroxyethyl)-2-nitro-p-phenylenediamine Synonym
- N1,N4,N4-Tris(2′-hydroxyethyl)-2-nitro-p-phenylenediamine Synonym
- HC Blue No. 2 Synonym
- HC Blue 2 Synonym
- 2,2′-[4-(2-Hydroxyethylamino)-3-nitrophenylimino]diethanol Synonym
- Covarine Blue W 6122 Synonym
- Colorex HCB 2 Synonym
- N,N,N′-Tris(2-hydroxyethyl)-3-nitrobenzene-1,4-diamine Synonym
- 2,2′-((4-((2-Hydroxyethyl)amino)-3-nitrophenyl)azanediyl)diethanol Synonym
- 2-[4-[Bis(2-hydroxyethyl)amino]-2-nitroanilino]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.30 g/mol | CAS Common Chemistry |
| 285.3 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1NCCO)N(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MIWUTEVJIISHCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-98 °C | CAS Common Chemistry |
| Name | HC Blue 2 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 119.10000000000001 Ų | RDKit |
| 119.1 Ų | RDKit | |
| 114.03 Ų | chempirical lib | |
| LogP | -0.21000000000000008 | RDKit |
| -0.21 | RDKit | |
| Molar Refractivity | 75.05650000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.132470708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 285.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19N3O5.
