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Molecule
1,4-Benzenediamine, N1-Methyl-, Hydrochloride (1:2)
CAS: 5395-70-0 · C7H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5395-70-0
- Molecular Formula
- C7H12Cl2N2
- Molecular Mass
- 195.09 g/mol
Identifiers
CAS Registry Number
5395-70-0
SMILES
CNc1ccc(N)cc1.Cl.Cl
InChI Key
BXCWUHLEFQDLCY-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2.2ClH/c1-9-7-4-2-6(8)3-5-7;;/h2-5,9H,8H2,1H3;2*1H
Names and Synonyms
- 1,4-Benzenediamine, N1-Methyl-, Hydrochloride (1:2) Synonym
- 1,4-Benzenediamine, N1-methyl-, hydrochloride (1:2) Synonym
- 1,4-Benzenediamine, N-methyl-, dihydrochloride Synonym
- p-Phenylenediamine, N-methyl-, dihydrochloride Synonym
- N-Methyl-p-phenylenediamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.09 g/mol | CAS Common Chemistry |
| 195.09300000000002 g/mol | RDKit | |
| 195.093 g/mol | RDKit | |
| 195.087 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1=CC=C(C=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2.2ClH/c1-9-7-4-2-6(8)3-5-7;;/h2-5,9H,8H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=BXCWUHLEFQDLCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, N1-methyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 2.1540999999999997 | RDKit |
| 2.1541 | RDKit | |
| Molar Refractivity | 54.89710000000002 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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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
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MW = 195.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12Cl2N2.
