Back to Search
Molecule
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 Mass
- 148.99 g/mol
Identifiers
CAS Registry Number
23761-24-2
SMILES
O=C1CC(Br)C1
InChI Key
SMBXPJHSQKKYFY-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrO/c5-3-1-4(6)2-3/h3H,1-2H2
Names and Synonyms
- 3-Bromocyclobutanone Systematic Name
- Cyclobutanone, 3-bromo- Synonym
- 3-Bromocyclobutanone Synonym
- 3-Bromocyclobutan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.99 g/mol | CAS Common Chemistry |
| 148.987 g/mol | RDKit | |
| Canonical SMILES | O=C1CC(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrO/c5-3-1-4(6)2-3/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SMBXPJHSQKKYFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromocyclobutanone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.1128 | RDKit |
| Molar Refractivity | 26.955999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 147.95237688 g/mol | RDKit |
| Boiling Point | 29 °C @ 1.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 148.99 g/mol. Edit any field — others recompute live.
