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Molecule
2-Bromo-4-Butyrolactone
CAS: 5061-21-2 · C4H5BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5061-21-2
- Molecular Formula
- C4H5BrO2
- Molecular Mass
- 164.99 g/mol
Identifiers
CAS Registry Number
5061-21-2
SMILES
O=C1OCCC1Br
InChI Key
LFJJGHGXHXXDFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
Names and Synonyms
- 2-Bromo-4-Butyrolactone Synonym
- 2(3H)-Furanone, 3-bromodihydro- Synonym
- Butyric acid, 2-bromo-4-hydroxy-, γ-lactone Synonym
- 2(3H)-Furanone, 3-bromodihydro-, (±)- Synonym
- Butyric acid, α-bromo-γ-hydroxy-, γ-lactone Synonym
- 3-Bromodihydro-2(3H)-furanone Synonym
- α-Bromo-γ-butyrolactone Synonym
- α-Bromobutyric acid γ-lactone Synonym
- 3-Bromo-4,5-dihydro-2(3H)-furanone Synonym
- 2-Bromo-γ-butyrolactone Synonym
- 2-Bromo-4-butyrolactone Synonym
- 3-Bromo-2-oxotetrahydrofuran Synonym
- (±)-3-Bromo-4,5-dihydro-2(3H)-furanone Synonym
- NSC 11726 Synonym
- NSC 56959 Synonym
- 3-Bromotetrahydrofuran-2-one Synonym
- 2-Bromo-4-butanolide Synonym
- 3-Bromooxolan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.99 g/mol | CAS Common Chemistry |
| 164.986 g/mol | RDKit | |
| Density | 1.83 g/cm³ | CAS Common Chemistry |
| 1.825 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OCCC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LFJJGHGXHXXDFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-butyrolactone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.6968 | RDKit |
| Molar Refractivity | 28.290999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 163.9472915 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 164.99 g/mol; density = 1.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5BrO2.
