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Molecule
(Bromomethyl)Cyclobutane
CAS: 17247-58-4 · C5H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17247-58-4
- Molecular Formula
- C5H9Br
- Molecular Mass
- 149.03 g/mol
Identifiers
CAS Registry Number
17247-58-4
SMILES
BrCC1CCC1
InChI Key
FLHFTXCMKFVKRP-UHFFFAOYSA-N
InChI
InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2
Names and Synonyms
- (Bromomethyl)Cyclobutane Synonym
- Cyclobutane, (bromomethyl)- Synonym
- (Bromomethyl)cyclobutane Synonym
- Bromocyclobutylmethane Synonym
- Cyclobutylmethyl bromide Synonym
- 1-(Bromomethyl)cyclobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.03 g/mol | CAS Common Chemistry |
| 149.03099999999998 g/mol | RDKit | |
| 149.031 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 147.988762388 g/mol | RDKit |
| Boiling Point | 54-56 °C @ 45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 149.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9Br.
