Back to Search
Molecule
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
Identifiers
CAS Registry Number
39156-41-7
SMILES
COc1ccc(N)cc1N.O=S(=O)(O)O
InChI Key
FDJQHYWUHGBBTO-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Benzenediamine, 4-Methoxy-, Sulfate (1:1) Synonym
- 1,3-Benzenediamine, 4-methoxy-, sulfate (1:1) Synonym
- 2,4-Diaminoanisole sulfate Synonym
- 4-Methoxy-m-phenylenediamine sulfate Synonym
- C.I. 76051 Synonym
- BASF Ursol SLA Synonym
- C.I. Oxidation Base 12A Synonym
- Durafur Brown MN Synonym
- Fouramine BA Synonym
- Fourrine 76 Synonym
- Fourrine SLA Synonym
- Furro SLA Synonym
- Nako TSA Synonym
- Pelagol BA Synonym
- Pelagol Grey SLA Synonym
- Pelagol SLA Synonym
- Renal SLA Synonym
- Ursol SLA Synonym
- Zoba SLE Synonym
- 4-Methoxy-1,3-benzenediamine sulfate Synonym
- 4-Methoxy-1,3-phenylenediamine sulfate 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=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 |
| 0.2068 | RDKit | |
| Molar Refractivity | 55.9962 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
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.
External Resources
Convert
Quick conversion
MW = 236.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12N2O5S.
