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Molecule
3-Bromo-2,5-Furandione
CAS: 5926-51-2 · C4HBrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5926-51-2
- Molecular Formula
- C4HBrO3
- Molecular Mass
- 176.95 g/mol
Identifiers
CAS Registry Number
5926-51-2
SMILES
O=C1C=C(Br)C(=O)O1
InChI Key
YPRMWCKXOZFJGF-UHFFFAOYSA-N
InChI
InChI=1S/C4HBrO3/c5-2-1-3(6)8-4(2)7/h1H
Names and Synonyms
- 3-Bromo-2,5-Furandione Synonym
- NSC 96611 Synonym
- 2,5-Furandione, 3-bromo- Synonym
- Maleic anhydride, bromo- Synonym
- 3-Bromo-2,5-furandione Synonym
- Bromomaleic anhydride Synonym
- 3-Bromo-2,5-dihydrofuran-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.95 g/mol | CAS Common Chemistry |
| 176.953 g/mol | RDKit | |
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.9642 g/cm3 @ 15.8 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(=O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4HBrO3/c5-2-1-3(6)8-4(2)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=YPRMWCKXOZFJGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-2,5-furandione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.34859999999999997 | RDKit |
| 0.3486 | RDKit | |
| Molar Refractivity | 28.108999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.910905992 g/mol | RDKit |
| Boiling Point | 150-152 °C @ 42 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 176.95 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
