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2-Phenylethyl Bromide
CAS: 103-63-9 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-63-9
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
2-Phenylethyl Bromide
Benzene, (2-bromoethyl)-
(2-Bromoethyl)benzene
Phenethyl bromide
1-Bromo-2-phenylethane
2-Phenethyl bromide
β-Bromoethylbenzene
β-Phenethyl bromide
2-Phenylethyl bromide
β-Phenylethyl bromide
Phenylethyl bromide
2-Phenyl-1-bromoethane
1-Phenyl-2-bromoethane
2-Bromo-1-phenylethane
2-Phenylbromoethane
NSC 33926
Identifiers:
SMILES:
BrCCc1ccccc1
InChI:
InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Key Properties
Boiling Point
219 °C
CAS Common Chemistry
Melting Point
-67.5 °C
CAS Common Chemistry
Density
1.36 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 | 185.06 g/mol | CAS Common Chemistry |
| 185.06400000000002 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.355 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Phenylethyl_bromide | CAS Common Chemistry |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WMPPDTMATNBGJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -67.5 °C | CAS Common Chemistry |
| Name | Phenethyl bromide | CAS Common Chemistry |
| 2-Phenylethyl bromide | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6240000000000006 | RDKit |
| Molar Refractivity | 43.940000000000026 | RDKit |
