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Molecule
1,4-Benzenediamine, 2-Methyl-, Hydrochloride (1:2)
CAS: 615-45-2 · C7H12Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-45-2
- Molecular Formula
- C7H12Cl2N2
- Molecular Mass
- 195.09 g/mol
Identifiers
CAS Registry Number
615-45-2
SMILES
Cc1cc(N)ccc1N.Cl.Cl
InChI Key
VQUHVWVGRKTIBH-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2.2ClH/c1-5-4-6(8)2-3-7(5)9;;/h2-4H,8-9H2,1H3;2*1H
Names and Synonyms
- 1,4-Benzenediamine, 2-Methyl-, Hydrochloride (1:2) Systematic Name
- 1,4-Benzenediamine, 2-methyl-, hydrochloride (1:2) Synonym
- Toluene-2,5-diamine, dihydrochloride Synonym
- 1,4-Benzenediamine, 2-methyl-, dihydrochloride Synonym
- p-Toluenediamine dihydrochloride Synonym
- 2,5-Diaminotoluene dihydrochloride Synonym
- 2-Methylbenzene-1,4-diamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.09 g/mol | CAS Common Chemistry |
| 195.09300000000005 g/mol | RDKit | |
| 195.093 g/mol | RDKit | |
| 195.087 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2.2ClH/c1-5-4-6(8)2-3-7(5)9;;/h2-4H,8-9H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VQUHVWVGRKTIBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, 2-methyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.00302 | RDKit |
| 2.003 | RDKit | |
| Molar Refractivity | 54.499800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 194.03775374399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 195.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12Cl2N2.
