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Molecule
Benzyltriethoxysilane
CAS: 2549-99-7 · C13H22O3Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2549-99-7
- Molecular Formula
- C13H22O3Si
- Molecular Mass
- 254.40 g/mol
Identifiers
CAS Registry Number
2549-99-7
SMILES
CCO[Si](Cc1ccccc1)(OCC)OCC
InChI Key
CPLASELWOOUNGW-UHFFFAOYSA-N
InChI
InChI=1S/C13H22O3Si/c1-4-14-17(15-5-2,16-6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3
Names and Synonyms
- Benzyltriethoxysilane Synonym
- Benzene, [(triethoxysilyl)methyl]- Synonym
- Silane, benzyltriethoxy- Synonym
- Silane, triethoxy(phenylmethyl)- Synonym
- [(Triethoxysilyl)methyl]benzene Synonym
- Benzyltriethoxysilane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.40 g/mol | CAS Common Chemistry |
| 254.40199999999996 g/mol | RDKit | |
| 254.402 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O(CC)[Si](OCC)(OCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O3Si/c1-4-14-17(15-5-2,16-6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPLASELWOOUNGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyltriethoxysilane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.816700000000001 | RDKit |
| 2.8167 | RDKit | |
| Molar Refractivity | 70.77800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 254.13382109399998 g/mol | RDKit |
| Boiling Point | 148 °C @ 26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 254.40 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
