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1,4-Benzenediamine, 2-Methoxy-, Sulfate (1:1)
CAS: 66671-82-7 | C7H12N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66671-82-7
Molecular Formula:
C7H12N2O5S
Molecular Mass:
236.25 g/mol
Names and Synonyms:
1,4-Benzenediamine, 2-Methoxy-, Sulfate (1:1)
1,4-Benzenediamine, 2-methoxy-, sulfate (1:1)
2,5-Diaminoanisole sulfate
2-Methoxy-1,4-benzenediamine sulfate
Methoxy-p-phenylenediamine sulfate
2-Methoxy-p-phenylenediamine sulfate
2-Methoxybenzene-1,4-diamine; sulfuric acid
Identifiers:
SMILES:
COc1cc(N)ccc1N.O=S(=O)(O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.25 g/mol | CAS Common Chemistry |
| 236.249 g/mol | RDKit | |
| 236.046692484 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.99620000000001 | RDKit |
