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Molecule
1-Bromo-4-[(Trimethylsilyl)Oxy]Benzene
CAS: 17878-44-3 · C9H13BrOSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17878-44-3
- Molecular Formula
- C9H13BrOSi
- Molecular Mass
- 245.19 g/mol
Identifiers
CAS Registry Number
17878-44-3
SMILES
C[Si](C)(C)Oc1ccc(Br)cc1
InChI Key
HWKPTBHJWBSOOP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13BrOSi/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7H,1-3H3
Names and Synonyms
- 1-Bromo-4-[(Trimethylsilyl)Oxy]Benzene Synonym
- Benzene, 1-bromo-4-[(trimethylsilyl)oxy]- Synonym
- Silane, (p-bromophenoxy)trimethyl- Synonym
- Silane, (4-bromophenoxy)trimethyl- Synonym
- 1-Bromo-4-[(trimethylsilyl)oxy]benzene Synonym
- (p-Bromophenoxy)trimethylsilane Synonym
- 4-Trimethylsilyloxybromobenzene Synonym
- 4-(Trimethylsiloxy)bromobenzene Synonym
- Trimethyl(p-bromophenoxy)silane Synonym
- 4-Bromo(trimethylsiloxy)benzene Synonym
- 4-Bromophenyl trimethylsilyl ether Synonym
- (4-Bromophenoxy)trimethylsilane Synonym
- NSC 96824 Synonym
- 1-Bromo-4-trimethylsilyloxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.19 g/mol | CAS Common Chemistry |
| 245.19199999999998 g/mol | RDKit | |
| 245.192 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2619 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(O[Si](C)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13BrOSi/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWKPTBHJWBSOOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-[(trimethylsilyl)oxy]benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.6628000000000025 | RDKit |
| 3.6628 | RDKit | |
| Molar Refractivity | 58.11600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 243.991903666 g/mol | RDKit |
| Boiling Point | 122 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 245.19 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
