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4-Methyldiphenylamine
CAS: 620-84-8 | C13H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-84-8
Molecular Formula:
C13H13N
Molecular Mass:
183.25 g/mol
Names and Synonyms:
4-Methyldiphenylamine
Benzenamine, 4-methyl-N-phenyl-
p-Toluidine, N-phenyl-
4-Methyl-N-phenylbenzenamine
N-Phenyl-p-toluidine
4-Methyldiphenylamine
Phenyl-p-tolylamine
N-p-Tolylaniline
p-Methyldiphenylamine
N-Phenyl-4-methylaniline
(4-Methylphenyl)phenylamine
N-4-Tolylaniline
4-Methyl-N-phenylaniline
N-(4-Methylphenyl)-N-phenylamine
N-Phenyl-p-toluamine
Identifiers:
SMILES:
Cc1ccc(Nc2ccccc2)cc1
InChI:
InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3
Key Properties
Boiling Point
318 °C @ Press: 727 Torr
CAS Common Chemistry
Melting Point
88-89 °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 | 183.25 g/mol | CAS Common Chemistry |
| 183.25400000000002 g/mol | RDKit | |
| 183.104799416 g/mol | RDKit | |
| Boiling Point | 318 °C @ Press: 727 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NC2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGHYMXKKEXDUTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 4-Methyldiphenylamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.738620000000002 | RDKit |
| Molar Refractivity | 60.903700000000036 | RDKit |
