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N,N-Diethyl-4-Nitrosoaniline
CAS: 120-22-9 | C10H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-22-9
Molecular Formula:
C10H14N2O
Molecular Mass:
178.23 g/mol
Names and Synonyms:
N,N-Diethyl-4-Nitrosoaniline
Benzenamine, N,N-diethyl-4-nitroso-
4-Nitroso-N,N-diethylaniline
4-(N,N-Diethylamino)nitrosobenzene
4-Nitroso-N,N-diethylaminobenzene
p-(Diethylamino)nitrosobenzene
1-(Diethylamino)-4-nitrosobenzene
NSC 5418
Aniline, N,N-diethyl-p-nitroso-
N,N-Diethyl-4-nitrosobenzenamine
p-Nitrosodiethylaniline
p-Nitroso-N,N-diethylaniline
N,N-Diethyl-p-nitrosoaniline
N,N-Diethyl-4-nitrosoaniline
4-(Diethylamino)nitrosobenzene
Identifiers:
SMILES:
CCN(CC)c1ccc(N=O)cc1
InChI:
InChI=1S/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3
Key Properties
Melting Point
87.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 178.23 g/mol | CAS Common Chemistry |
| 178.23499999999999 g/mol | RDKit | |
| 178.110613068 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 |
| LogP | 2.9307000000000016 | RDKit |
| Molar Refractivity | 55.458000000000034 | RDKit |
