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Molecule
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
Identifiers
CAS Registry Number
614-00-6
SMILES
CN(N=O)c1ccccc1
InChI Key
MAXCWSIJKVASQC-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O/c1-9(8-10)7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- N-Methyl-N-Nitrosoaniline Common Name
- Benzenamine, N-methyl-N-nitroso- Synonym
- Aniline, N-methyl-N-nitroso- Synonym
- N-Methyl-N-nitrosobenzenamine Synonym
- N-Methyl-N-nitrosoaniline Synonym
- N-Nitroso-N-methylaniline Synonym
- Methylphenylnitrosamine Synonym
- N-Methyl-N-phenylnitrosoamine Synonym
- Phenylmethylnitrosamine Synonym
- N-Methyl-N-phenylnitrosamine Synonym
- Methylphenylnitrosoamine Synonym
- N-Nitroso-N-methylphenylamine Synonym
- Nitrosomethylphenylamine Synonym
- NSC 137 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.15399999999997 g/mol | RDKit | |
| 136.154 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1240 g/cm3 @ 20 °C | 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 |
| 32.44 Ų | chempirical lib | |
| LogP | 1.8041999999999998 | RDKit |
| 1.8042 | RDKit | |
| Molar Refractivity | 40.64000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 136.063662876 g/mol | RDKit |
| Boiling Point | 86-87 °C @ 1.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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Quick conversion
MW = 136.15 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O.
