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Molecule
1,2,3,4,5-Pentafluoro-6-(Trimethoxysilyl)Benzene
CAS: 223668-64-2 · C9H9F5O3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 223668-64-2
- Molecular Formula
- C9H9F5O3Si
- Molecular Mass
- 288.24 g/mol
Identifiers
CAS Registry Number
223668-64-2
SMILES
CO[Si](OC)(OC)c1c(F)c(F)c(F)c(F)c1F
InChI Key
XFFHTZIRHGKTBQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F5O3Si/c1-15-18(16-2,17-3)9-7(13)5(11)4(10)6(12)8(9)14/h1-3H3
Names and Synonyms
- 1,2,3,4,5-Pentafluoro-6-(Trimethoxysilyl)Benzene Systematic Name
- Benzene, 1,2,3,4,5-pentafluoro-6-(trimethoxysilyl)- Synonym
- Silane, trimethoxy(pentafluorophenyl)- Synonym
- 1,2,3,4,5-Pentafluoro-6-(trimethoxysilyl)benzene Synonym
- Pentafluorophenyltrimethoxysilane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.24 g/mol | CAS Common Chemistry |
| 288.24399999999997 g/mol | RDKit | |
| 288.244 g/mol | RDKit | |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)[Si](OC)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F5O3Si/c1-15-18(16-2,17-3)9-7(13)5(11)4(10)6(12)8(9)14/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFFHTZIRHGKTBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4,5-Pentafluoro-6-(trimethoxysilyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 1.4671999999999998 | RDKit |
| 1.4672 | RDKit | |
| Molar Refractivity | 52.64700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 288.024111778 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 288.24 g/mol. Edit any field — others recompute live.
