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Molecule
N,N-Diethyl-4-Nitrosoaniline
CAS: 120-22-9 · C10H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-22-9
- Molecular Formula
- C10H14N2O
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
120-22-9
SMILES
CCN(CC)c1ccc(N=O)cc1
InChI Key
OLNMJIHADFYHAK-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3
Names and Synonyms
- N,N-Diethyl-4-Nitrosoaniline Systematic Name
- Benzenamine, N,N-diethyl-4-nitroso- Synonym
- 4-Nitroso-N,N-diethylaniline Synonym
- 4-(N,N-Diethylamino)nitrosobenzene Synonym
- 4-Nitroso-N,N-diethylaminobenzene Synonym
- p-(Diethylamino)nitrosobenzene Synonym
- 1-(Diethylamino)-4-nitrosobenzene Synonym
- NSC 5418 Synonym
- Aniline, N,N-diethyl-p-nitroso- Synonym
- N,N-Diethyl-4-nitrosobenzenamine Synonym
- p-Nitrosodiethylaniline Synonym
- p-Nitroso-N,N-diethylaniline Synonym
- N,N-Diethyl-p-nitrosoaniline Synonym
- N,N-Diethyl-4-nitrosoaniline Synonym
- 4-(Diethylamino)nitrosobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.23499999999999 g/mol | RDKit | |
| 178.235 g/mol | RDKit | |
| Canonical SMILES | O=NC1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLNMJIHADFYHAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.5 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-4-nitrosoaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 2.9307000000000016 | RDKit |
| 2.9307 | RDKit | |
| Molar Refractivity | 55.458000000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 178.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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120
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O.
