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1-Bromo-3-Ethylbenzene
CAS: 2725-82-8 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2725-82-8
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
1-Bromo-3-Ethylbenzene
Benzene, 1-bromo-3-ethyl-
1-Bromo-3-ethylbenzene
m-Bromoethylbenzene
m-Ethylbromobenzene
3-Ethylbromobenzene
3-Bromo-1-ethylbenzene
(3-Ethylphenyl)bromide
1-Ethyl-3-bromobenzene
Identifiers:
SMILES:
CCc1cccc(Br)c1
InChI:
InChI=1S/C8H9Br/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
200-208 °C
CAS Common Chemistry
Density
1.35 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 |
| 185.06399999999996 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3493 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 200-208 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-2-7-4-3-5-8(9)6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRFJYAZQMFCUIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-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 | 43.52000000000002 | RDKit |
