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(1-Bromoethyl)Benzene
CAS: 585-71-7 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
585-71-7
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
(1-Bromoethyl)Benzene
Benzene, (1-bromoethyl)-
(1-Bromoethyl)benzene
α-Phenylethyl bromide
1-Phenylethyl bromide
(α-Bromoethyl)benzene
1-Bromo-1-phenylethane
1-Phenyl-1-bromoethane
α-Methylbenzyl bromide
1-Phenethyl bromide
α-Phenethyl bromide
1-Phenylbromoethane
(±)-(1-Bromoethyl)benzene
(±)-1-Phenylethyl bromide
(±)-1-Bromo-1-phenylethane
NSC 8052
1-(1-Bromoethyl)benzene
Identifiers:
SMILES:
CC(Br)c1ccccc1
InChI:
InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
Key Properties
Boiling Point
94 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
-65 °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 |
| 1.356 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 94 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRRUGYDDEMGVDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65 °C | CAS Common Chemistry |
| Name | (1-Bromoethyl)benzene | 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 | 3.142500000000002 | RDKit |
| Molar Refractivity | 43.78400000000003 | RDKit |
