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Molecule
4-Nitrodiphenylamine
CAS: 836-30-6 · C12H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 836-30-6
- Molecular Formula
- C12H10N2O2
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
836-30-6
SMILES
O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
InChI Key
XXYMSQQCBUKFHE-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
Names and Synonyms
- 4-Nitrodiphenylamine Synonym
- Benzenamine, 4-nitro-N-phenyl- Synonym
- Diphenylamine, 4-nitro- Synonym
- 4-Nitro-N-phenylbenzenamine Synonym
- 4-Nitrodiphenylamine Synonym
- p-Nitrodiphenylamine Synonym
- N-(p-Nitrophenyl)aniline Synonym
- N-Phenyl-4-nitroaniline Synonym
- (4-Nitrophenyl)phenylamine Synonym
- 4-Nitro-N-phenylaniline Synonym
- N-(4-Nitrophenyl)aniline Synonym
- NSC 33836 Synonym
- N-Phenyl-p-nitroaniline Synonym
- N-Phenyl-4-nitrobenzenamine Synonym
- Phenyl(4-nitrophenyl)amine Synonym
- N-(4-Nitrophenyl)benzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| 214.22400000000002 g/mol | RDKit | |
| 214.224 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=XXYMSQQCBUKFHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133.5 °C | CAS Common Chemistry |
| Name | 4-Nitrodiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | 3.338400000000001 | RDKit |
| 3.3384 | RDKit | |
| Molar Refractivity | 62.82110000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.07422756 g/mol | RDKit |
| Boiling Point | 211 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 214.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O2.
