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3-Bromocyclobutanone
CAS: 23761-24-2 | C4H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23761-24-2
Molecular Formula:
C4H5BrO
Molecular Weight:
148.987 g/mol
Names and Synonyms:
3-Bromocyclobutanone
3-Bromocyclobutan-1-one
3-Bromocyclobutanone
Cyclobutanone, 3-bromo-
Identifiers:
SMILES:
O=C1CC(Br)C1
InChI:
InChI=1S/C4H5BrO/c5-3-1-4(6)2-3/h3H,1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.99 g/mol | Legacy Database |
| cas-boiling-point | 29 °C @ Press: 1.8 Torr None | Legacy Database |
| cas-canonical-smile | O=C1CC(Br)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5BrO/c5-3-1-4(6)2-3/h3H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SMBXPJHSQKKYFY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Bromocyclobutanone None | Legacy Database |
| LogP | 1.1128 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.987 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.95237688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.955999999999992 | RDKit |
