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Molecule
N-Methyl-1,2-Phenylenediamine
CAS: 4760-34-3 · C7H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4760-34-3
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
4760-34-3
SMILES
CNc1ccccc1N
InChI Key
RPKCLSMBVQLWIN-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3
Names and Synonyms
- N-Methyl-1,2-Phenylenediamine Synonym
- N-Methyl-1,2-diaminobenzene Synonym
- 1,2-Benzenediamine, N1-methyl- Synonym
- o-Phenylenediamine, N-methyl- Synonym
- 1,2-Benzenediamine, N-methyl- Synonym
- N1-Methyl-1,2-benzenediamine Synonym
- N-Methyl-1,2-phenylenediamine Synonym
- N-Methyl-1,2-benzenediamine Synonym
- N-Methyl-o-phenylenediamine Synonym
- 2-Amino-N-methylaniline Synonym
- 2-(Methylamino)aniline Synonym
- N-Methyl-o-diaminobenzene Synonym
- 1-N-Methylbenzene-1,2-diamine Synonym
- 2-N-Methylbenzene-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999999 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Canonical SMILES | NC=1C=CC=CC1NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-9-7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RPKCLSMBVQLWIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | N-Methyl-1,2-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 1.3104999999999998 | RDKit |
| 1.3105 | RDKit | |
| Molar Refractivity | 40.40110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 122.08439831999999 g/mol | RDKit |
| Boiling Point | 118-120 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
