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N,N-Dimethyl-3-Nitroaniline
CAS: 619-31-8 | C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-31-8
Molecular Formula:
C8H10N2O2
Molecular Mass:
166.18 g/mol
Names and Synonyms:
N,N-Dimethyl-3-Nitroaniline
Benzenamine, N,N-dimethyl-3-nitro-
Aniline, N,N-dimethyl-m-nitro-
N,N-Dimethyl-3-nitrobenzenamine
m-Nitro-N,N-dimethylaniline
N,N-Dimethyl-m-nitroaniline
1-(Dimethylamino)-3-nitrobenzene
3-Nitro-N,N-dimethylaniline
N,N-Dimethyl-3-nitroaniline
NSC 9814
Identifiers:
SMILES:
CN(C)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3
Key Properties
Boiling Point
282.5 °C
CAS Common Chemistry
Melting Point
60.5 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| 166.07422756 g/mol | RDKit | |
| Boiling Point | 282.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJDICMLSLYHRPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5 °C | CAS Common Chemistry |
| Name | N,N-Dimethyl-3-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.379999999999995 Ų | RDKit |
| LogP | 1.6607999999999998 | RDKit |
| Molar Refractivity | 47.42340000000002 | RDKit |
