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Molecule
Tetrabromophthalic Anhydride
CAS: 632-79-1 · C8Br4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 632-79-1
- Molecular Formula
- C8Br4O3
- Molecular Mass
- 463.70 g/mol
Identifiers
CAS Registry Number
632-79-1
SMILES
O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21
InChI Key
QHWKHLYUUZGSCW-UHFFFAOYSA-N
InChI
InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
Names and Synonyms
- Tetrabromophthalic Anhydride Common Name
- 1,3-Isobenzofurandione, 4,5,6,7-tetrabromo- Synonym
- Phthalic anhydride, tetrabromo- Synonym
- 4,5,6,7-Tetrabromo-1,3-isobenzofurandione Synonym
- Bromphthal Synonym
- Tetrabromophthalic anhydride Synonym
- 3,4,5,6-Tetrabromophthalic anhydride Synonym
- FireMaster PHT 4 Synonym
- FG 4000 Synonym
- Saytex RB 49 Synonym
- Tetrabromophthalic acid anhydride Synonym
- PHT 4 Synonym
- NSC 4874 Synonym
- 4,5,6,7-Tetrabromoisobenzofuran-1,3-dione Synonym
- Tertrabromophthalic anhydride Synonym
- RB 49 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.70 g/mol | CAS Common Chemistry |
| 463.7010000000001 g/mol | RDKit | |
| 463.701 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C=2C(Br)=C(Br)C(Br)=C(Br)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11 | CAS Common Chemistry |
| InChI Key | InChIKey=QHWKHLYUUZGSCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 279.5-280.5 °C | CAS Common Chemistry |
| Name | Tetrabromophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.0472 | RDKit |
| Molar Refractivity | 66.988 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 459.6580922600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 463.70 g/mol. Edit any field — others recompute live.
