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Molecule
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
Identifiers
CAS Registry Number
3741-77-3
SMILES
C=CC(=O)Oc1c(Br)cc(Br)cc1Br
InChI Key
CNLVUQQHXLTOTC-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h2-4H,1H2
Names and Synonyms
- 2,4,6-Tribromophenyl Acrylate Systematic Name
- 2-Propenoic acid, 2,4,6-tribromophenyl ester Synonym
- Acrylic acid, 2,4,6-tribromophenyl ester Synonym
- Phenol, 2,4,6-tribromo-, acrylate Synonym
- 2,4,6-Tribromophenyl acrylate Synonym
- Fire Lord A Synonym
- SR 803 Synonym
- Newfrontier BR 30 Synonym
- BR 30 Synonym
- 2,4,6-Tribromophenyl prop-2-enoate Synonym
- (2,4,6-Tribromophenyl) prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.85 g/mol | CAS Common Chemistry |
| 384.849 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 |
| 4.0655 | RDKit | |
| Molar Refractivity | 65.37400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 381.78396570000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 384.85 g/mol. Edit any field — others recompute live.
