Back to Search
(Bromomethyl)Cyclobutane
CAS: 17247-58-4 | C5H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17247-58-4
Molecular Formula:
C5H9Br
Molecular Weight:
149.03099999999998 g/mol
Names and Synonyms:
(Bromomethyl)Cyclobutane
Cyclobutane, (bromomethyl)-
(Bromomethyl)cyclobutane
Bromocyclobutylmethane
Cyclobutylmethyl bromide
1-(Bromomethyl)cyclobutane
Identifiers:
SMILES:
BrCC1CCC1
InChI:
InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2
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 | 149.03 g/mol | Legacy Database |
| cas-boiling-point | 54-56 °C @ Press: 45 Torr None | Legacy Database |
| cas-canonical-smile | BrCC1CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FLHFTXCMKFVKRP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (Bromomethyl)cyclobutane None | Legacy Database |
| LogP | 2.1814 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.03099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.988762388 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.134999999999987 | RDKit |
