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Molecule
N-Methyl-2-Nitrobenzenamine
CAS: 612-28-2 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-28-2
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
612-28-2
SMILES
CNc1ccccc1[N+](=O)[O-]
InChI Key
KFBOUJZFFJDYTA-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3
Names and Synonyms
- N-Methyl-2-Nitrobenzenamine Common Name
- Benzenamine, N-methyl-2-nitro- Synonym
- Aniline, N-methyl-o-nitro- Synonym
- N-Methyl-2-nitrobenzenamine Synonym
- o-Nitro-N-methylaniline Synonym
- N-Methyl-o-nitroaniline Synonym
- o-(Methylamino)nitrobenzene Synonym
- N-Methyl-2-nitroaniline Synonym
- 2-Nitro-N-methylaniline Synonym
- 2-(Methylamino)nitrobenzene Synonym
- NSC 86672 Synonym
- (Methyl)(2-nitrophenyl)amine Synonym
- 4-(N-Methylamino)-3-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFBOUJZFFJDYTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | N-Methyl-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | 1.6364999999999998 | RDKit |
| 1.6365 | RDKit | |
| Molar Refractivity | 42.64310000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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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MW = 152.15 g/mol. Edit any field — others recompute live.
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