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2-(4-Bromophenyl)Ethanol
CAS: 4654-39-1 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4654-39-1
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
2-(4-Bromophenyl)Ethanol
Benzeneethanol, 4-bromo-
Phenethyl alcohol, p-bromo-
4-Bromobenzeneethanol
2-(4-Bromophenyl)ethanol
4-Bromophenethyl alcohol
p-Bromophenethyl alcohol
2-(p-Bromophenyl)ethanol
4-(2-Hydroxyethyl)-1-bromobenzene
4-Bromophenethanol
2-(4-Bromophenyl)ethan-1-ol
Identifiers:
SMILES:
OCCc1ccc(Br)cc1
InChI:
InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
Key Properties
Boiling Point
144.5-145 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
36-38 °C
CAS Common Chemistry
Density
1.48 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 | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| 199.983677008 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4845 g/cm3 @ Temp: 16.5 °C | CAS Common Chemistry | |
| Boiling Point | 144.5-145 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PMOSJSPFNDUAFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-38 °C | CAS Common Chemistry |
| Name | 2-(4-Bromophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9838999999999998 | RDKit |
| Molar Refractivity | 44.931800000000024 | RDKit |
