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2-Bromo-4-Butyrolactone
CAS: 5061-21-2 | C4H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5061-21-2
Molecular Formula:
C4H5BrO2
Molecular Mass:
164.99 g/mol
Names and Synonyms:
2-Bromo-4-Butyrolactone
2(3H)-Furanone, 3-bromodihydro-
Butyric acid, 2-bromo-4-hydroxy-, γ-lactone
2(3H)-Furanone, 3-bromodihydro-, (±)-
Butyric acid, α-bromo-γ-hydroxy-, γ-lactone
3-Bromodihydro-2(3H)-furanone
α-Bromo-γ-butyrolactone
α-Bromobutyric acid γ-lactone
3-Bromo-4,5-dihydro-2(3H)-furanone
2-Bromo-γ-butyrolactone
2-Bromo-4-butyrolactone
3-Bromo-2-oxotetrahydrofuran
(±)-3-Bromo-4,5-dihydro-2(3H)-furanone
NSC 11726
NSC 56959
3-Bromotetrahydrofuran-2-one
2-Bromo-4-butanolide
3-Bromooxolan-2-one
Identifiers:
SMILES:
O=C1OCCC1Br
InChI:
InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
Key Properties
Boiling Point
130-135 °C @ Press: 20 Torr
CAS Common Chemistry
Density
1.83 g/cm³
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 | 164.99 g/mol | CAS Common Chemistry |
| 164.986 g/mol | RDKit | |
| 163.9472915 g/mol | RDKit | |
| Density | 1.83 g/cm³ | CAS Common Chemistry |
| 1.825 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-135 °C @ Press: 20 Torr | 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 | RDKit |
