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2,5-Diaminotoluene Sulfate
CAS: 615-50-9 | C7H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-50-9
Molecular Formula:
C7H12N2O4S
Molecular Mass:
220.25 g/mol
Names and Synonyms:
2,5-Diaminotoluene Sulfate
1,4-Benzenediamine, 2-methyl-, sulfate (1:1)
Toluene-2,5-diamine, sulfate (1:1)
2,5-Diaminotoluene sulfate
C.I. 76043
NSC 1703
2-Methylbenzene-1,4-diamine sulfate
Identifiers:
SMILES:
Cc1cc(N)ccc1N.O=S(=O)(O)O
InChI:
InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)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 | 220.25 g/mol | CAS Common Chemistry |
| 220.25000000000003 g/mol | RDKit | |
| 220.051777864 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.NC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=KZTWOUOZKZQDMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Diaminotoluene sulfate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.64000000000001 Ų | RDKit |
| LogP | 0.5066200000000003 | RDKit |
| Molar Refractivity | 54.181200000000004 | RDKit |
