Back to Search
N-Methyl-N-Nitrosoaniline
CAS: 614-00-6 | C7H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-00-6
Molecular Formula:
C7H8N2O
Molecular Mass:
136.15 g/mol
Names and Synonyms:
N-Methyl-N-Nitrosoaniline
Benzenamine, N-methyl-N-nitroso-
Aniline, N-methyl-N-nitroso-
N-Methyl-N-nitrosobenzenamine
N-Methyl-N-nitrosoaniline
N-Nitroso-N-methylaniline
Methylphenylnitrosamine
N-Methyl-N-phenylnitrosoamine
Phenylmethylnitrosamine
N-Methyl-N-phenylnitrosamine
Methylphenylnitrosoamine
N-Nitroso-N-methylphenylamine
Nitrosomethylphenylamine
NSC 137
Identifiers:
SMILES:
CN(N=O)c1ccccc1
InChI:
InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
86-87 °C @ Press: 1.7 Torr
CAS Common Chemistry
Melting Point
14.7 °C
CAS Common Chemistry
Density
1.12 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 | 136.15 g/mol | CAS Common Chemistry |
| 136.15399999999997 g/mol | RDKit | |
| 136.063662876 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1240 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 86-87 °C @ Press: 1.7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=NN(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAXCWSIJKVASQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 14.7 °C | CAS Common Chemistry |
| Name | N-Methyl-N-nitrosoaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| LogP | 1.8041999999999998 | RDKit |
| Molar Refractivity | 40.64000000000002 | RDKit |
