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[(Trimethylsilyl)Thio]Benzene
CAS: 4551-15-9 | C9H14SSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4551-15-9
Molecular Formula:
C9H14SSi
Molecular Mass:
182.36 g/mol
Names and Synonyms:
[(Trimethylsilyl)Thio]Benzene
Benzene, [(trimethylsilyl)thio]-
Silane, trimethyl(phenylthio)-
[(Trimethylsilyl)thio]benzene
Trimethyl(phenylthio)silane
Phenyl trimethylsilyl sulfide
Trimethylsilyl phenyl sulfide
Phenylthiotrimethylsilane
Trimethyl(phenylthiolato)silicon
Identifiers:
SMILES:
C[Si](C)(C)Sc1ccccc1
InChI:
InChI=1S/C9H14SSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3
Key Properties
Boiling Point
72 °C @ Press: 8 Torr
CAS Common Chemistry
Density
0.96 g/cm³
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 | 182.36 g/mol | CAS Common Chemistry |
| 182.364 g/mol | RDKit | |
| 182.05854797799998 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.963 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 72 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | S(C=1C=CC=CC1)[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14SSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VJMQFIRIMMSSRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [(Trimethylsilyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6136000000000026 | RDKit |
| Molar Refractivity | 55.64500000000004 | RDKit |
