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Molecule
3-(Bromomethyl)-3-Methyloxetane
CAS: 78385-26-9 · C5H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78385-26-9
- Molecular Formula
- C5H9BrO
- Molecular Mass
- 165.03 g/mol
Identifiers
CAS Registry Number
78385-26-9
SMILES
CC1(CBr)COC1
InChI Key
MGBZKWOJRYGRTO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO/c1-5(2-6)3-7-4-5/h2-4H2,1H3
Names and Synonyms
- 3-(Bromomethyl)-3-Methyloxetane Systematic Name
- Oxetane, 3-(bromomethyl)-3-methyl- Synonym
- 3-(Bromomethyl)-3-methyloxetane Synonym
- Oxetane, 2-(bromomethyl)-3-methyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.03 g/mol | CAS Common Chemistry |
| 165.02999999999997 g/mol | RDKit | |
| Canonical SMILES | BrCC1(C)COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO/c1-5(2-6)3-7-4-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGBZKWOJRYGRTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Bromomethyl)-3-methyloxetane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4178 | RDKit |
| Molar Refractivity | 32.71999999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 165.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO.
