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Molecule
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
Identifiers
CAS Registry Number
13688-90-9
SMILES
ClCc1ccc([Si](Cl)(Cl)Cl)cc1
InChI Key
YBYBQFPZMKPGPJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl4Si/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2
Names and Synonyms
- Trichloro[4-(Chloromethyl)Phenyl]Silane Common Name
- Benzene, 1-(chloromethyl)-4-(trichlorosilyl)- Synonym
- Silane, trichloro(α-chloro-p-tolyl)- Synonym
- Silane, trichloro[4-(chloromethyl)phenyl]- Synonym
- 1-(Chloromethyl)-4-(trichlorosilyl)benzene Synonym
- [4-(Chloromethyl)phenyl]trichlorosilane Synonym
- Trichloro[4-(chloromethyl)phenyl]silane Synonym
- [p-(Chloromethyl)phenyl]trichlorosilane Synonym
- 4-(Trichlorosilyl)benzyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.02 g/mol | CAS Common Chemistry |
| 260.02299999999997 g/mol | RDKit | |
| 260.023 g/mol | RDKit | |
| 260.011 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 | 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 |
| 3.2877 | RDKit | |
| Molar Refractivity | 58.94600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 257.899287442 g/mol | RDKit |
| Boiling Point | 142-144 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 260.02 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
