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Molecule
1,2-Benzenediamine, 4-Methoxy-, Hydrochloride (1:2)
CAS: 59548-39-9 · C7H12Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59548-39-9
- Molecular Formula
- C7H12Cl2N2O
- Molecular Mass
- 211.09 g/mol
Identifiers
CAS Registry Number
59548-39-9
SMILES
COc1ccc(N)c(N)c1.Cl.Cl
InChI Key
SXCHMHOBHJOXGC-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O.2ClH/c1-10-5-2-3-6(8)7(9)4-5;;/h2-4H,8-9H2,1H3;2*1H
Names and Synonyms
- 1,2-Benzenediamine, 4-Methoxy-, Hydrochloride (1:2) Synonym
- 1,2-Benzenediamine, 4-methoxy-, hydrochloride (1:2) Synonym
- 1,2-Benzenediamine, 4-methoxy-, dihydrochloride Synonym
- o-Phenylenediamine, 4-methoxy-, dihydrochloride Synonym
- 4-Methoxy-1,2-diaminobenzene dihydrochloride Synonym
- 4-Methoxy-o-phenylenediamine dihydrochloride Synonym
- 4-Methoxy-1,2-phenylenediamine dihydrochloride Synonym
- 4-Methoxy-1,2-benzenediamine dihydrochloride Synonym
- 3,4-Diaminoanisole dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.09 g/mol | CAS Common Chemistry |
| 211.09200000000004 g/mol | RDKit | |
| 211.092 g/mol | RDKit | |
| 211.086 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(N)C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O.2ClH/c1-10-5-2-3-6(8)7(9)4-5;;/h2-4H,8-9H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=SXCHMHOBHJOXGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Benzenediamine, 4-methoxy-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.269999999999996 Ų | RDKit |
| 61.27 Ų | RDKit | |
| LogP | 1.7031999999999998 | RDKit |
| 1.7032 | RDKit | |
| Molar Refractivity | 56.31480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 210.032668364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 211.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12Cl2N2O.
