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1-(4-Bromophenyl)Ethanol
CAS: 5391-88-8 | C8H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5391-88-8
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
1-(4-Bromophenyl)Ethanol
Benzenemethanol, 4-bromo-α-methyl-
Benzyl alcohol, p-bromo-α-methyl-
4-Bromo-α-methylbenzenemethanol
p-Bromo-α-methylbenzyl alcohol
(4-Bromophenyl)methylcarbinol
1-(p-Bromophenyl)ethanol
1-(4-Bromophenyl)ethanol
4-(1-Hydroxyethyl)bromobenzene
p-Bromophenyl methyl carbinol
4-Bromo-α-methylbenzyl alcohol
(±)-1-(4-Bromophenyl)ethanol
NSC 3223
(±)-1-(p-Bromophenyl)ethanol
1-(4-Bromophenyl)ethan-1-ol
Identifiers:
SMILES:
CC(O)c1ccc(Br)cc1
InChI:
InChI=1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
Key Properties
Boiling Point
127-128 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
20-30 °C
CAS Common Chemistry
Density
1.46 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 | 1.46 g/cm³ | CAS Common Chemistry |
| 1.463 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 127-128 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTDTYSBVMBQIBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20-30 °C | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5024000000000006 | RDKit |
| Molar Refractivity | 44.77580000000002 | RDKit |
