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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
Names and Synonyms:
4-Nitrodiphenylamine
Benzenamine, 4-nitro-N-phenyl-
Diphenylamine, 4-nitro-
4-Nitro-N-phenylbenzenamine
4-Nitrodiphenylamine
p-Nitrodiphenylamine
N-(p-Nitrophenyl)aniline
N-Phenyl-4-nitroaniline
(4-Nitrophenyl)phenylamine
4-Nitro-N-phenylaniline
N-(4-Nitrophenyl)aniline
NSC 33836
N-Phenyl-p-nitroaniline
N-Phenyl-4-nitrobenzenamine
Phenyl(4-nitrophenyl)amine
N-(4-Nitrophenyl)benzenamine
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
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
Key Properties
Boiling Point
211 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
133.5 °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 | 214.22 g/mol | CAS Common Chemistry |
| 214.22400000000002 g/mol | RDKit | |
| 214.07422756 g/mol | RDKit | |
| Boiling Point | 211 °C @ Press: 30 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.338400000000001 | RDKit |
| Molar Refractivity | 62.82110000000003 | RDKit |
