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P-Toluenesulfonylsemicarbazide
CAS: 10396-10-8 | C8H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10396-10-8
Molecular Formula:
C8H11N3O3S
Molecular Mass:
229.26 g/mol
Names and Synonyms:
P-Toluenesulfonylsemicarbazide
Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide
1-Tosylsemicarbazide
Blo Foam RA
Blowing Agent RA
Foaming Agent RA
[(4-Methylphenyl)sulfonylamino]urea
Semicarbazide, 1-(p-tolylsulfonyl)-
p-Toluenesulfonylsemicarbazide
Celogen RA
1-(p-Tolylsulfonyl)semicarbazide
Unicell TS
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)NNC(=N)O)cc1
InChI:
InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)
Key Properties
Melting Point
236 °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 | 229.26 g/mol | CAS Common Chemistry |
| 229.26100000000005 g/mol | RDKit | |
| 229.052112212 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NNS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VRFNYSYURHAPFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | p-Toluenesulfonylsemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.28000000000002 Ų | RDKit |
| LogP | 0.27068999999999993 | RDKit |
| Molar Refractivity | 54.99170000000001 | RDKit |
