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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
Names and Synonyms:
1-Bromo-4-[(Trimethylsilyl)Oxy]Benzene
Benzene, 1-bromo-4-[(trimethylsilyl)oxy]-
Silane, (p-bromophenoxy)trimethyl-
Silane, (4-bromophenoxy)trimethyl-
1-Bromo-4-[(trimethylsilyl)oxy]benzene
(p-Bromophenoxy)trimethylsilane
4-Trimethylsilyloxybromobenzene
4-(Trimethylsiloxy)bromobenzene
Trimethyl(p-bromophenoxy)silane
4-Bromo(trimethylsiloxy)benzene
4-Bromophenyl trimethylsilyl ether
(4-Bromophenoxy)trimethylsilane
NSC 96824
1-Bromo-4-trimethylsilyloxybenzene
Identifiers:
SMILES:
C[Si](C)(C)Oc1ccc(Br)cc1
InChI:
InChI=1S/C9H13BrOSi/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7H,1-3H3
Key Properties
Boiling Point
122 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.26 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 | 245.19 g/mol | CAS Common Chemistry |
| 245.19199999999998 g/mol | RDKit | |
| 243.991903666 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2619 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 122 °C @ Press: 20 Torr | 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 |
| Molar Refractivity | 58.11600000000003 | RDKit |
