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2-(4-Bromophenoxy)Ethanol
CAS: 34743-88-9 | C8H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34743-88-9
Molecular Formula:
C8H9BrO2
Molecular Mass:
217.06 g/mol
Names and Synonyms:
2-(4-Bromophenoxy)Ethanol
Ethanol, 2-(4-bromophenoxy)-
Ethanol, 2-(p-bromophenoxy)-
2-(4-Bromophenoxy)ethanol
2-(p-Bromophenoxy)ethanol
β-(p-Bromophenoxy)ethanol
NSC 190715
1-Bromo-4-(2-hydroxyethoxy)benzene
2-(4-Bromophenoxy)ethan-1-ol
Identifiers:
SMILES:
OCCOc1ccc(Br)cc1
InChI:
InChI=1S/C8H9BrO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
Key Properties
Boiling Point
132-134 °C @ Press: 4.6 Torr
CAS Common Chemistry
Melting Point
55 °C
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 | 217.06 g/mol | CAS Common Chemistry |
| 217.06199999999998 g/mol | RDKit | |
| 215.978591628 g/mol | RDKit | |
| Boiling Point | 132-134 °C @ Press: 4.6 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(OCCO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYIOGYCRGNHDNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | 2-(4-Bromophenoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.8201999999999998 | RDKit |
| Molar Refractivity | 46.72280000000002 | RDKit |
