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1,3-Benzenediamine, 4-Methoxy-, Sulfate (1:1)
CAS: 39156-41-7 | C7H12N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39156-41-7
Molecular Formula:
C7H12N2O5S
Molecular Mass:
236.25 g/mol
Names and Synonyms:
1,3-Benzenediamine, 4-Methoxy-, Sulfate (1:1)
1,3-Benzenediamine, 4-methoxy-, sulfate (1:1)
2,4-Diaminoanisole sulfate
4-Methoxy-m-phenylenediamine sulfate
C.I. 76051
BASF Ursol SLA
C.I. Oxidation Base 12A
Durafur Brown MN
Fouramine BA
Fourrine 76
Fourrine SLA
Furro SLA
Nako TSA
Pelagol BA
Pelagol Grey SLA
Pelagol SLA
Renal SLA
Ursol SLA
Zoba SLE
4-Methoxy-1,3-benzenediamine sulfate
4-Methoxy-1,3-phenylenediamine sulfate
Identifiers:
SMILES:
COc1ccc(N)cc1N.O=S(=O)(O)O
InChI:
InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(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=C(N)C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=FDJQHYWUHGBBTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenediamine, 4-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 | 55.9962 | RDKit |
