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Molecule
M-Phenylenediamine Hydrochloride
CAS: 541-69-5 · C6H10Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-69-5
- Molecular Formula
- C6H10Cl2N2
- Molecular Mass
- 181.07 g/mol
Identifiers
CAS Registry Number
541-69-5
SMILES
Cl.Cl.Nc1cccc(N)c1
InChI Key
SVTOYMIYCMHPIV-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2.2ClH/c7-5-2-1-3-6(8)4-5;;/h1-4H,7-8H2;2*1H
Names and Synonyms
- M-Phenylenediamine Hydrochloride Common Name
- 1,3-Benzenediamine, hydrochloride (1:2) Synonym
- m-Phenylenediamine, dihydrochloride Synonym
- 1,3-Benzenediamine, dihydrochloride Synonym
- 1,3-Diaminobenzene dihydrochloride Synonym
- m-Phenylenediamine hydrochloride Synonym
- m-Phenylenediammonium dichloride Synonym
- 1,3-Phenylenediamine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.07 g/mol | CAS Common Chemistry |
| 181.066 g/mol | RDKit | |
| 181.06 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2.2ClH/c7-5-2-1-3-6(8)4-5;;/h1-4H,7-8H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=SVTOYMIYCMHPIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | m-Phenylenediamine hydrochloride | 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 | 1.6946 | RDKit |
| Molar Refractivity | 49.76280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.02210368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10Cl2N2.
