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Molecule
(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
Identifiers
CAS Registry Number
4392-24-9
SMILES
BrCC=Cc1ccccc1
InChI Key
RUROFEVDCUGKHD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Br/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
Names and Synonyms
- (3-Bromo-1-Propen-1-Yl)Benzene Synonym
- Benzene, (3-bromo-1-propen-1-yl)- Synonym
- Benzene, (3-bromopropenyl)- Synonym
- Benzene, (3-bromo-1-propenyl)- Synonym
- (3-Bromo-1-propen-1-yl)benzene Synonym
- Cinnamyl bromide Synonym
- 3-Bromo-1-phenylpropene Synonym
- 3-Phenylallyl bromide Synonym
- 3-Phenyl-2-propenyl bromide Synonym
- (3-Bromo-1-propenyl)benzene Synonym
- 1-Phenyl-3-bromo-1-propene Synonym
- 1-Bromo-3-phenyl-2-propene Synonym
- 3-Bromo-1-phenylprop-1-ene Synonym
- NSC 78446 Synonym
- (3-Bromoprop-1-en-1-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.08 g/mol | CAS Common Chemistry |
| 197.07500000000002 g/mol | RDKit | |
| 197.075 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.366 g/cm3 @ 0 °C | 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 |
| 3.0947 | RDKit | |
| 2.84 | chempirical lib | |
| Molar Refractivity | 49.270000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 195.988762388 g/mol | RDKit |
| Boiling Point | 105-106 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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Quick conversion
MW = 197.08 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9Br.
