Back to Search
(3-Bromo-1-Propen-1-Yl)Benzene
CAS: 4392-24-9 | C9H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4392-24-9
Molecular Formula:
C9H9Br
Molecular Mass:
197.08 g/mol
Names and Synonyms:
(3-Bromo-1-Propen-1-Yl)Benzene
Benzene, (3-bromo-1-propen-1-yl)-
Benzene, (3-bromopropenyl)-
Benzene, (3-bromo-1-propenyl)-
(3-Bromo-1-propen-1-yl)benzene
Cinnamyl bromide
3-Bromo-1-phenylpropene
3-Phenylallyl bromide
3-Phenyl-2-propenyl bromide
(3-Bromo-1-propenyl)benzene
1-Phenyl-3-bromo-1-propene
1-Bromo-3-phenyl-2-propene
3-Bromo-1-phenylprop-1-ene
NSC 78446
(3-Bromoprop-1-en-1-yl)benzene
Identifiers:
SMILES:
BrCC=Cc1ccccc1
InChI:
InChI=1S/C9H9Br/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
Key Properties
Boiling Point
105-106 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
34 °C
CAS Common Chemistry
Density
1.37 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 | 197.08 g/mol | CAS Common Chemistry |
| 197.07500000000002 g/mol | RDKit | |
| 195.988762388 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.366 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 105-106 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Br/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RUROFEVDCUGKHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34 °C | CAS Common Chemistry |
| Name | (3-Bromo-1-propen-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0947000000000013 | RDKit |
| Molar Refractivity | 49.270000000000024 | RDKit |
