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Tosmic
CAS: 36635-61-7 | C9H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36635-61-7
Molecular Formula:
C9H9NO2S
Molecular Mass:
195.24 g/mol
Names and Synonyms:
Tosmic
Benzene, 1-[(isocyanomethyl)sulfonyl]-4-methyl-
1-[(Isocyanomethyl)sulfonyl]-4-methylbenzene
Tosylmethyl isocyanide
4-Tolylsulfonylmethyl isocyanide
(p-Tolylsulfonyl)methyl isocyanide
p-Toluenesulfonylmethyl isocyanide
p-Tosylmethyl isocyanide
Isocyanomethyl p-tolyl sulfone
4-Toluenesulfonylmethyl isocyanide
TOSMIC
p-Toluenesulfonylmethylisonitrile
p-Tosylmethyl isonitrile
(4-Methylphenylsulfonyl)methyl isocyanide
NSC 631633
1-(Isocyanomethanesulfonyl)-4-methylbenzene
Identifiers:
SMILES:
[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3
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 | 195.24 g/mol | CAS Common Chemistry |
| 195.243 g/mol | RDKit | |
| 195.035399528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TosMIC | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]CS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFOAUYCPAUGDFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tosylmethyl isocyanide | CAS Common Chemistry |
| TosMIC | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.5 Ų | RDKit |
| LogP | 1.64551 | RDKit |
| Molar Refractivity | 49.833800000000025 | RDKit |
