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Hc Red 1
CAS: 2784-89-6 | C12H11N3O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2784-89-6
Molecular Formula:
C12H11N3O2
Molecular Mass:
229.24 g/mol
Names and Synonyms:
Hc Red 1
1,4-Benzenediamine, 2-nitro-N1-phenyl-
p-Phenylenediamine, 2-nitro-N1-phenyl-
2-Nitro-N1-phenyl-1,4-benzenediamine
2-Nitro-4-amino-N-phenylaniline
1-Anilino-4-amino-2-nitrobenzene
4-Amino-2-nitrodiphenylamine
HC Red No. 1
HC Red 1
2-Nitro-1-N-phenylbenzene-1,4-diamine
Identifiers:
SMILES:
Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChI:
InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
Key Properties
Melting Point
228-231 °C
CAS Common Chemistry
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 | 229.24 g/mol | CAS Common Chemistry |
| 229.239 g/mol | RDKit | |
| 229.085126592 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC=C1NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WHJNKCNHEVCICH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-231 °C | CAS Common Chemistry |
| Name | HC Red 1 | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 2.920600000000001 | RDKit |
| Molar Refractivity | 67.2335 | RDKit |
