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1-Amino-4-Nitronaphthalene
CAS: 776-34-1 | C10H8N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
776-34-1
Molecular Formula:
C10H8N2O2
Molecular Mass:
188.19 g/mol
Names and Synonyms:
1-Amino-4-Nitronaphthalene
1-Naphthalenamine, 4-nitro-
1-Naphthylamine, 4-nitro-
4-Nitro-1-naphthalenamine
1,4-Nitronaphthylamine
1-Amino-4-nitronaphthalene
4-Nitro-1-naphthylamine
4-Nitro-1-naphthamine
4-Nitro-α-naphthylamine
4-Amino-1-nitronaphthalene
NSC 614
4-Nitro-1-aminonaphthalene
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])c2ccccc12
InChI:
InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
Key Properties
Melting Point
196 °C @ Solvent: Ethanol
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 | 188.19 g/mol | CAS Common Chemistry |
| 188.18600000000004 g/mol | RDKit | |
| 188.058577496 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BVPJPRYNQHAOPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Amino-4-nitronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 2.3302000000000005 | RDKit |
| Molar Refractivity | 55.01480000000002 | RDKit |
