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2,5-Dimethyl-P-Phenylenediamine
CAS: 6393-01-7 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6393-01-7
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999998 g/mol
Names and Synonyms:
2,5-Dimethyl-P-Phenylenediamine
1,4-Dimethylphenylene-2,5-diamine
2,5-Diamino-1,4-dimethylbenzene
2,5-Dimethyl-1,4-phenylenediamine
2,5-Dimethyl-p-phenylenediamine
2,5-Diamino-p-xylene
1,4-Diamino-2,5-dimethylbenzene
2,5-Dimethyl-1,4-diaminobenzene
2,5-Dimethyl-1,4-benzenediamine
p-Phenylenediamine, 2,5-dimethyl-
1,4-Benzenediamine, 2,5-dimethyl-
Identifiers:
SMILES:
Cc1cc(N)c(C)cc1N
InChI:
InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4678399999999998 | RDKit |
| molecular_mass | 136.20 g/mol | Legacy Database |
| cas-canonical-smile | NC=1C=C(C(N)=CC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BWAPJIHJXDYDPW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 141-144 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 2,5-Dimethyl-p-phenylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.74080000000001 | RDKit |
