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2-Nitrodiphenylamine
CAS: 119-75-5 | C12H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-75-5
Molecular Formula:
C12H10N2O2
Molecular Mass:
214.22 g/mol
Names and Synonyms:
2-Nitrodiphenylamine
Benzenamine, 2-nitro-N-phenyl-
Diphenylamine, 2-nitro-
2-Nitro-N-phenylbenzenamine
C.I. 10335
o-Nitrodiphenylamine
2-Nitrodiphenylamine
Sudan Yellow 1339
o-Nitro-N-phenylaniline
N-Phenyl-o-nitroaniline
o-(Phenylamino)nitrobenzene
NSC 105613
NSC 4754
NSC 629274
N-Phenyl-2-nitrobenzenamine
2-Nitro-N-phenylaniline
N-Phenyl-2-nitroaniline
N-(2-Nitrophenyl)aniline
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1Nc1ccccc1
InChI:
InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H
Key Properties
Boiling Point
165-167 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
75 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 |
| 214.224 g/mol | RDKit | |
| 214.07422756 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.366 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitrodiphenylamine | CAS Common Chemistry |
| Boiling Point | 165-167 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=RUKISNQKOIKZGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | 2-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 |
