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Molecule
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
Identifiers
CAS Registry Number
132885-85-9
SMILES
CCN(CCO)c1ccc(NCCO)c([N+](=O)[O-])c1.Cl
InChI Key
LXKQJEXWFGAMMW-UHFFFAOYSA-N
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
Names and Synonyms
- Hc Blue 12 Synonym
- Ethanol, 2-[[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]-, hydrochloride (1:1) Synonym
- Ethanol, 2-[[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]amino]-, monohydrochloride Synonym
- HC Blue No. 12 Synonym
- HC Blue 12 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.76 g/mol | CAS Common Chemistry |
| 305.762 g/mol | RDKit | |
| 305.759 g/mol | chempirical lib | |
| 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 |
| 93.8 Ų | chempirical lib | |
| LogP | 1.2393999999999998 | RDKit |
| 1.2394 | RDKit | |
| Molar Refractivity | 80.89270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 305.11423379999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 305.76 g/mol. Edit any field — others recompute live.
