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N-Methyl-P-Phenylenediamine
CAS: 623-09-6 | C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-09-6
Molecular Formula:
C7H10N2
Molecular Mass:
122.17 g/mol
Names and Synonyms:
N-Methyl-P-Phenylenediamine
1,4-Benzenediamine, N1-methyl-
p-Phenylenediamine, N-methyl-
1,4-Benzenediamine, N-methyl-
N1-Methyl-1,4-benzenediamine
N-Methyl-p-phenylenediamine
p-(Methylamino)aniline
N-Methyl-1,4-phenylenediamine
4-(Methylamino)aniline
N-Methylbenzene-1,4-diamine
1-N-Methylbenzene-1,4-diamine
Identifiers:
SMILES:
CNc1ccc(N)cc1
InChI:
InChI=1S/C7H10N2/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3
Key Properties
Boiling Point
258 °C
CAS Common Chemistry
Melting Point
36 °C
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 | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999999 g/mol | RDKit | |
| 122.08439831999999 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 |
| Molar Refractivity | 40.40110000000001 | RDKit |
