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Tetrabromophthalic Anhydride
CAS: 632-79-1 | C8Br4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
632-79-1
Molecular Formula:
C8Br4O3
Molecular Mass:
463.70 g/mol
Names and Synonyms:
Tetrabromophthalic Anhydride
1,3-Isobenzofurandione, 4,5,6,7-tetrabromo-
Phthalic anhydride, tetrabromo-
4,5,6,7-Tetrabromo-1,3-isobenzofurandione
Bromphthal
Tetrabromophthalic anhydride
3,4,5,6-Tetrabromophthalic anhydride
FireMaster PHT 4
FG 4000
Saytex RB 49
Tetrabromophthalic acid anhydride
PHT 4
NSC 4874
4,5,6,7-Tetrabromoisobenzofuran-1,3-dione
Tertrabromophthalic anhydride
RB 49
Identifiers:
SMILES:
O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21
InChI:
InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
Key Properties
Melting Point
279.5-280.5 °C
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 | 463.70 g/mol | CAS Common Chemistry |
| 463.7010000000001 g/mol | RDKit | |
| 459.6580922600001 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 |
| LogP | 4.0472 | RDKit |
| Molar Refractivity | 66.988 | RDKit |
