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Molecule
1,4-Benzenediamine, 2-Methoxy-, Sulfate (1:1)
CAS: 66671-82-7 · C7H12N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66671-82-7
- Molecular Formula
- C7H12N2O5S
- Molecular Mass
- 236.25 g/mol
Identifiers
CAS Registry Number
66671-82-7
SMILES
COc1cc(N)ccc1N.O=S(=O)(O)O
InChI Key
HAGUXKMTUITVQW-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O.H2O4S/c1-10-7-4-5(8)2-3-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
Names and Synonyms
- 1,4-Benzenediamine, 2-Methoxy-, Sulfate (1:1) Synonym
- 1,4-Benzenediamine, 2-methoxy-, sulfate (1:1) Synonym
- 2,5-Diaminoanisole sulfate Synonym
- 2-Methoxy-1,4-benzenediamine sulfate Synonym
- Methoxy-p-phenylenediamine sulfate Synonym
- 2-Methoxy-p-phenylenediamine sulfate Synonym
- 2-Methoxybenzene-1,4-diamine; sulfuric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.25 g/mol | CAS Common Chemistry |
| 236.249 g/mol | RDKit | |
| 236.242 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.O(C1=CC(N)=CC=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O.H2O4S/c1-10-7-4-5(8)2-3-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=HAGUXKMTUITVQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, 2-methoxy-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.87 Ų | RDKit |
| LogP | 0.20680000000000026 | RDKit |
| 0.2068 | RDKit | |
| Molar Refractivity | 55.99620000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 236.046692484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 236.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O5S.
