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4,5-Dimethyl-1,2-Phenylenediamine
CAS: 3171-45-7 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3171-45-7
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
3171-45-7
SMILES
Cc1cc(N)c(N)cc1C
InChI Key
XSZYBMMYQCYIPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
Names and Synonyms
- 4,5-Dimethyl-1,2-Phenylenediamine Systematic Name
- 1,2-Benzenediamine, 4,5-dimethyl- Synonym
- o-Phenylenediamine, 4,5-dimethyl- Synonym
- 4,5-Dimethyl-1,2-benzenediamine Synonym
- 4,5-Diamino-o-xylene Synonym
- 1,2-Dimethyl-4,5-diaminobenzene Synonym
- 4,5-Dimethyl-o-phenylenediamine Synonym
- 4,5-Diamino-1,2-dimethylbenzene Synonym
- o-Xylene-4,5-diamine Synonym
- 1,2-Diamino-4,5-dimethylbenzene Synonym
- 4,5-Dimethyl-1,2-phenylenediamine Synonym
- 4,5-Dimethyl-1,2-diaminobenzene Synonym
- 2,3-Diamino-5,6-dimethylbenzene Synonym
- 2-Amino-4,5-dimethylaniline Synonym
- NSC 12978 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | NC=1C=C(C(=CC1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSZYBMMYQCYIPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl-1,2-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 | 1.46784 | 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
9
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C8H12N2.
