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Propanedinitrile, 2-Amino-, 4-Methylbenzenesulfonate (1:1)
CAS: 5098-14-6 | C10H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5098-14-6
Molecular Formula:
C10H11N3O3S
Molecular Mass:
253.28 g/mol
Names and Synonyms:
Propanedinitrile, 2-Amino-, 4-Methylbenzenesulfonate (1:1)
Propanedinitrile, 2-amino-, 4-methylbenzenesulfonate (1:1)
Malononitrile, amino-, p-toluenesulfonate
Propanedinitrile, amino-, mono(4-methylbenzenesulfonate)
Aminomalononitrile tosylate
Aminomalonitrile tosylate
Aminomalononitrile p-toluenesulfonate
2-Aminomalononitrile tosylate
2-Aminomalononitrile 4-methylbenzenesulfonate
2-Aminopropanedinitrile 4-methylbenzenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.N#CC(N)C#N
InChI:
InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2
Key Properties
Melting Point
180-181 °C
CAS Common Chemistry
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 | 253.28 g/mol | CAS Common Chemistry |
| 253.28300000000002 g/mol | RDKit | |
| 253.052112212 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)N.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEUWQVWJLLBVQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | Propanedinitrile, 2-amino-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.97 Ų | RDKit |
| LogP | 0.6025800000000001 | RDKit |
| Molar Refractivity | 60.195000000000014 | RDKit |
