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Molecule
4-Bromophthalic Anhydride
CAS: 86-90-8 · C8H3BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-90-8
- Molecular Formula
- C8H3BrO3
- Molecular Mass
- 227.01 g/mol
Identifiers
CAS Registry Number
86-90-8
SMILES
O=C1OC(=O)c2cc(Br)ccc21
InChI Key
BCKVHOUUJMYIAN-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
Names and Synonyms
- 4-Bromophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 5-bromo- Synonym
- Phthalic anhydride, 4-bromo- Synonym
- 5-Bromo-1,3-isobenzofurandione Synonym
- 4-Bromophthalic anhydride Synonym
- 5-Bromoisobenzofuran-1,3-dione Synonym
- 5-Bromophthalic acid anhydride Synonym
- 5-Bromo-2-benzofuran-1,3-dione Synonym
- 5-Bromo-1,3-dihydro-2-benzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.01 g/mol | CAS Common Chemistry |
| 227.01299999999998 g/mol | RDKit | |
| 227.013 g/mol | RDKit | |
| Boiling Point | 305-309 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC(Br)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BCKVHOUUJMYIAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 4-Bromophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.7596999999999998 | RDKit |
| 1.7597 | RDKit | |
| Molar Refractivity | 43.888000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.926556056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
External Resources
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MW = 227.01 g/mol. Edit any field — others recompute live.
