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1-Bromo-2-Ethylbenzene
CAS: 1973-22-4 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1973-22-4
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
1-Bromo-2-Ethylbenzene
Benzene, 1-bromo-2-ethyl-
1-Bromo-2-ethylbenzene
o-Bromoethylbenzene
2-Bromo-1-ethylbenzene
2-Ethylbromobenzene
o-Ethylbromobenzene
1-Ethyl-2-bromobenzene
Identifiers:
SMILES:
CCc1ccccc1Br
InChI:
InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
Key Properties
Boiling Point
199.3 °C
CAS Common Chemistry
Melting Point
-67.9 °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 | 185.06 g/mol | CAS Common Chemistry |
| 185.06399999999996 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Boiling Point | 199.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVRUGFJYCAFAAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -67.9 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-ethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0115000000000016 | RDKit |
| Molar Refractivity | 43.520000000000024 | RDKit |
