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Molecule
4-Nitrosodiphenylamine
CAS: 156-10-5 · C12H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156-10-5
- Molecular Formula
- C12H10N2O
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
156-10-5
SMILES
O=Nc1ccc(Nc2ccccc2)cc1
InChI Key
OIJHFHYPXWSVPF-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
Names and Synonyms
- 4-Nitrosodiphenylamine Synonym
- Benzenamine, 4-nitroso-N-phenyl- Synonym
- Diphenylamine, 4-nitroso- Synonym
- 4-Nitroso-N-phenylbenzenamine Synonym
- p-Nitrosodiphenylamine Synonym
- p-Nitroso-N-phenylaniline Synonym
- 4-Nitrosodiphenylamine Synonym
- N-Phenyl-p-nitrosoaniline Synonym
- 4-Nitroso-N-phenylaniline Synonym
- p-Phenylaminonitrosobenzene Synonym
- N-Phenyl-4-nitrosoaniline Synonym
- NSC 5041 Synonym
- (4-Nitroso-phenyl)-phenyl-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.22500000000002 g/mol | RDKit | |
| 198.225 g/mol | RDKit | |
| Boiling Point | 292 °C | CAS Common Chemistry |
| Canonical SMILES | O=NC1=CC=C(C=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O/c15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H | CAS Common Chemistry |
| InChI Key | InChIKey=OIJHFHYPXWSVPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 4-Nitrosodiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.46 Ų | RDKit |
| LogP | 3.828100000000002 | RDKit |
| 3.8281 | RDKit | |
| Molar Refractivity | 61.621700000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.07931294 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 |
|---|
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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O.
