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Molecule
4-Methoxy-1,2-Phenylenediamine
CAS: 102-51-2 · C7H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-51-2
- Molecular Formula
- C7H10N2O
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
102-51-2
SMILES
COc1ccc(N)c(N)c1
InChI Key
AGAHETWGCFCMDK-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
Names and Synonyms
- 4-Methoxy-1,2-Phenylenediamine Systematic Name
- 1,2-Benzenediamine, 4-methoxy- Synonym
- o-Phenylenediamine, 4-methoxy- Synonym
- 4-Methoxy-1,2-benzenediamine Synonym
- p-Methoxy-o-phenylenediamine Synonym
- 3,4-Diaminoanisole Synonym
- 4-Methoxy-o-phenylenediamine Synonym
- 4-Methoxy-1,2-phenylenediamine Synonym
- 4-Methoxy-1,2-diaminobenzene Synonym
- 1,2-Diamino-4-methoxybenzene Synonym
- 4-Methoxy-2-aminoaniline Synonym
- 2-Amino-4-methoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.17000000000002 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGAHETWGCFCMDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-52 °C | CAS Common Chemistry |
| Name | 4-Methoxy-1,2-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.8595999999999999 | RDKit |
| 0.8596 | RDKit | |
| Molar Refractivity | 41.8188 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 138.07931294 g/mol | RDKit |
| Boiling Point | 167-170 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O.
