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1-Bromo-4-Ethylbenzene
CAS: 1585-07-5 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1585-07-5
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
1-Bromo-4-Ethylbenzene
Benzene, 1-bromo-4-ethyl-
1-Bromo-4-ethylbenzene
p-Bromoethylbenzene
4-Ethylbromobenzene
p-Ethylbromobenzene
4-Ethyl-1-bromobenzene
4-Ethylphenyl bromide
4-Bromoethylbenzene
p-Ethylphenyl bromide
NSC 60144
1-Ethyl-4-bromobenzene
Identifiers:
SMILES:
CCc1ccc(Br)cc1
InChI:
InChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
204 °C
CAS Common Chemistry
Melting Point
-43.5 °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 |
| 185.064 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3478 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=URFPRAHGGBYNPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-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 |
