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2,4,6-Tribromophenyl Acrylate
CAS: 3741-77-3 | C9H5Br3O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3741-77-3
Molecular Formula:
C9H5Br3O2
Molecular Mass:
384.85 g/mol
Names and Synonyms:
2,4,6-Tribromophenyl Acrylate
2-Propenoic acid, 2,4,6-tribromophenyl ester
Acrylic acid, 2,4,6-tribromophenyl ester
Phenol, 2,4,6-tribromo-, acrylate
2,4,6-Tribromophenyl acrylate
Fire Lord A
SR 803
Newfrontier BR 30
BR 30
2,4,6-Tribromophenyl prop-2-enoate
(2,4,6-Tribromophenyl) prop-2-enoate
Identifiers:
SMILES:
C=CC(=O)Oc1c(Br)cc(Br)cc1Br
InChI:
InChI=1S/C9H5Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h2-4H,1H2
Key Properties
Melting Point
78-79 °C @ Solvent: Isopropanol
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 | 384.85 g/mol | CAS Common Chemistry |
| 384.849 g/mol | RDKit | |
| 381.78396570000007 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(Br)=CC(Br)=CC1Br)C=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h2-4H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CNLVUQQHXLTOTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 2,4,6-Tribromophenyl acrylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.065500000000001 | RDKit |
| Molar Refractivity | 65.37400000000001 | RDKit |
