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(+)-1-(3-Bromophenyl)Ethanol
CAS: 134615-24-0 | C8H9BrO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
134615-24-0
Molecular Formula:
C8H9BrO
Molecular Mass:
201.06 g/mol
Names and Synonyms:
(+)-1-(3-Bromophenyl)Ethanol
Benzenemethanol, 3-bromo-α-methyl-, (αR)-
Benzenemethanol, 3-bromo-α-methyl-, (R)-
(αR)-3-Bromo-α-methylbenzenemethanol
(R)-1-(3-Bromophenyl)ethanol
(R)-1-(3′-Bromophenyl)ethanol
(+)-1-(3-Bromophenyl)ethanol
(R)-(+)-1-(3-Bromophenyl)ethanol
(R)-1-(3′-Bromophenyl)ethanol
(1R)-1-(3-Bromophenyl)ethan-1-ol
(1R)-1-(3-Bromophenyl)ethanol
Identifiers:
SMILES:
C[C@@H](O)c1cccc(Br)c1
InChI:
InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m1/s1
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 | |
| Canonical SMILES | BrC1=CC=CC(=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ULMJQMDYAOJNCC-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | (+)-1-(3-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 |
