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Hc Blue 12
CAS: 132885-85-9 | C12H20ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
132885-85-9
Molecular Formula:
C12H20ClN3O4
Molecular Mass:
305.76 g/mol
Names and Synonyms:
Hc Blue 12
Ethanol, 2-[[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]-, hydrochloride (1:1)
Ethanol, 2-[[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]-, monohydrochloride
HC Blue No. 12
HC Blue 12
Identifiers:
SMILES:
CCN(CCO)c1ccc(NCCO)c([N+](=O)[O-])c1.Cl
InChI:
InChI=1S/C12H19N3O4.ClH/c1-2-14(6-8-17)10-3-4-11(13-5-7-16)12(9-10)15(18)19;/h3-4,9,13,16-17H,2,5-8H2,1H3;1H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.76 g/mol | CAS Common Chemistry |
| 305.762 g/mol | RDKit | |
| 305.11423379999997 g/mol | RDKit | |
| Canonical SMILES | Cl.O=N(=O)C1=CC(=CC=C1NCCO)N(CC)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O4.ClH/c1-2-14(6-8-17)10-3-4-11(13-5-7-16)12(9-10)15(18)19;/h3-4,9,13,16-17H,2,5-8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LXKQJEXWFGAMMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | HC Blue 12 | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.87 Ų | RDKit |
| LogP | 1.2393999999999998 | RDKit |
| Molar Refractivity | 80.89270000000002 | RDKit |
