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N,N-Dimethyl-4-Nitrosoaniline
CAS: 138-89-6 | C8H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-89-6
Molecular Formula:
C8H10N2O
Molecular Mass:
150.18 g/mol
Names and Synonyms:
N,N-Dimethyl-4-Nitrosoaniline
Benzenamine, N,N-dimethyl-4-nitroso-
Aniline, N,N-dimethyl-p-nitroso-
N,N-Dimethyl-4-nitrosobenzenamine
Accelerine
NDMA
p-Nitroso-N,N-dimethylaniline
Ultra Brilliant Blue P
N,N-Dimethyl-4-nitrosoaniline
p-(Dimethylamino)nitrosobenzene
4-Nitroso-N,N-dimethylaniline
4-(Dimethylamino)nitrosobenzene
p-(N,N-Dimethylamino)nitrosobenzene
1-(Dimethylamino)-4-nitrosobenzene
N,N-Dimethyl-p-nitrosoaniline
p-NDMA
4-Nitroso-N,N-dimethylaminobenzene
NSC 2775
Identifiers:
SMILES:
CN(C)c1ccc(N=O)cc1
InChI:
InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3
Key Properties
Melting Point
92.5-93.5 °C
CAS Common Chemistry
Density
1.15 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 | 150.18 g/mol | CAS Common Chemistry |
| 150.18099999999998 g/mol | RDKit | |
| 150.07931294 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMEWLCATCRTSGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.5-93.5 °C | CAS Common Chemistry |
| Name | N,N-Dimethyl-4-nitrosoaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 2.1505 | RDKit |
| Molar Refractivity | 46.224000000000025 | RDKit |
