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(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 Mass:
149.03 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
Key Properties
Boiling Point
54-56 °C @ Press: 45 Torr
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 | 149.03 g/mol | CAS Common Chemistry |
| 149.03099999999998 g/mol | RDKit | |
| 147.988762388 g/mol | RDKit | |
| Boiling Point | 54-56 °C @ Press: 45 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC1CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FLHFTXCMKFVKRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Bromomethyl)cyclobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1814 | RDKit |
| Molar Refractivity | 31.134999999999987 | RDKit |
