Back to Search
Molecule
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
Identifiers
CAS Registry Number
1973-22-4
SMILES
CCc1ccccc1Br
InChI Key
HVRUGFJYCAFAAN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-2-7-5-3-4-6-8(7)9/h3-6H,2H2,1H3
Names and Synonyms
- 1-Bromo-2-Ethylbenzene Systematic Name
- Benzene, 1-bromo-2-ethyl- Synonym
- 1-Bromo-2-ethylbenzene Synonym
- o-Bromoethylbenzene Synonym
- 2-Bromo-1-ethylbenzene Synonym
- 2-Ethylbromobenzene Synonym
- o-Ethylbromobenzene Synonym
- 1-Ethyl-2-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.06399999999996 g/mol | RDKit | |
| 185.064 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 |
| 3.0115 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 43.520000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.988762388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 185.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
