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Trichloro[4-(Chloromethyl)Phenyl]Silane
CAS: 13688-90-9 | C7H6Cl4Si
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
13688-90-9
Molecular Formula:
C7H6Cl4Si
Molecular Mass:
260.02 g/mol
Names and Synonyms:
Trichloro[4-(Chloromethyl)Phenyl]Silane
Benzene, 1-(chloromethyl)-4-(trichlorosilyl)-
Silane, trichloro(α-chloro-p-tolyl)-
Silane, trichloro[4-(chloromethyl)phenyl]-
1-(Chloromethyl)-4-(trichlorosilyl)benzene
[4-(Chloromethyl)phenyl]trichlorosilane
Trichloro[4-(chloromethyl)phenyl]silane
[p-(Chloromethyl)phenyl]trichlorosilane
4-(Trichlorosilyl)benzyl chloride
Identifiers:
SMILES:
ClCc1ccc([Si](Cl)(Cl)Cl)cc1
InChI:
InChI=1S/C7H6Cl4Si/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
Key Properties
Boiling Point
142-144 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.36 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 | 260.02 g/mol | CAS Common Chemistry |
| 260.02299999999997 g/mol | RDKit | |
| 257.899287442 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 142-144 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C=C1)[Si](Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl4Si/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBYBQFPZMKPGPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trichloro[4-(chloromethyl)phenyl]silane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.287700000000002 | RDKit |
| Molar Refractivity | 58.94600000000002 | RDKit |
