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Molecule
4-(4-Nitrophenoxy)Benzenamine
CAS: 6149-33-3 · C12H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6149-33-3
- Molecular Formula
- C12H10N2O3
- Molecular Mass
- 230.22 g/mol
Identifiers
CAS Registry Number
6149-33-3
SMILES
Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
ASAOLTVUTGZJST-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
Names and Synonyms
- 4-(4-Nitrophenoxy)Benzenamine Systematic Name
- Benzenamine, 4-(4-nitrophenoxy)- Synonym
- Aniline, p-(p-nitrophenoxy)- Synonym
- 4-(4-Nitrophenoxy)benzenamine Synonym
- 4-Nitro-4′-aminodiphenyl ether Synonym
- p-Aminophenyl p-nitrophenyl ether Synonym
- 4-Amino-4′-nitrodiphenyl ether Synonym
- p-Nitrophenyl p-aminophenyl ether Synonym
- 4-Aminophenyl 4-nitrophenyl ether Synonym
- p-(p-Nitrophenoxy)aniline Synonym
- 4-Amino-4′-nitrophenyl ether Synonym
- 4-(4-Nitrophenoxy)aniline Synonym
- NSC 74273 Synonym
- [4-(4-Nitrophenoxy)phenyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.22 g/mol | CAS Common Chemistry |
| 230.223 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2=CC=C(N)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O3/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASAOLTVUTGZJST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | 4-(4-Nitrophenoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| 73.55 Ų | chempirical lib | |
| LogP | 2.9693000000000014 | RDKit |
| 2.9693 | RDKit | |
| Molar Refractivity | 64.02480000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.06914218 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 |
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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.
External Resources
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MW = 230.22 g/mol. Edit any field — others recompute live.
