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Molecule
N-Methyl-P-Phenylenediamine
CAS: 623-09-6 · C7H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-09-6
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
623-09-6
SMILES
CNc1ccc(N)cc1
InChI Key
VVYWUQOTMZEJRJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3
Names and Synonyms
- N-Methyl-P-Phenylenediamine Synonym
- 1,4-Benzenediamine, N1-methyl- Synonym
- p-Phenylenediamine, N-methyl- Synonym
- 1,4-Benzenediamine, N-methyl- Synonym
- N1-Methyl-1,4-benzenediamine Synonym
- N-Methyl-p-phenylenediamine Synonym
- p-(Methylamino)aniline Synonym
- N-Methyl-1,4-phenylenediamine Synonym
- 4-(Methylamino)aniline Synonym
- N-Methylbenzene-1,4-diamine Synonym
- 1-N-Methylbenzene-1,4-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 | |
| Boiling Point | 258 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VVYWUQOTMZEJRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | N-Methyl-p-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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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MW = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
