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Molecule
2,5-Dimethyl-P-Phenylenediamine
CAS: 6393-01-7 · C8H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6393-01-7
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
6393-01-7
SMILES
Cc1cc(N)c(C)cc1N
InChI Key
BWAPJIHJXDYDPW-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3
Names and Synonyms
- 2,5-Dimethyl-P-Phenylenediamine Systematic Name
- 1,4-Benzenediamine, 2,5-dimethyl- Synonym
- p-Phenylenediamine, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-1,4-benzenediamine Synonym
- 2,5-Dimethyl-1,4-diaminobenzene Synonym
- 1,4-Diamino-2,5-dimethylbenzene Synonym
- 2,5-Diamino-p-xylene Synonym
- 2,5-Dimethyl-p-phenylenediamine Synonym
- 2,5-Dimethyl-1,4-phenylenediamine Synonym
- 2,5-Diamino-1,4-dimethylbenzene Synonym
- 1,4-Dimethylphenylene-2,5-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | NC=1C=C(C(N)=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BWAPJIHJXDYDPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-144 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,5-Dimethyl-p-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 1.4678399999999998 | RDKit |
| 1.4678 | RDKit | |
| 1.33 | chempirical lib | |
| Molar Refractivity | 44.74080000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
