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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
Names and Synonyms:
3-(Bromomethyl)-3-Methyloxetane
Oxetane, 3-(bromomethyl)-3-methyl-
3-(Bromomethyl)-3-methyloxetane
Oxetane, 2-(bromomethyl)-3-methyl-
Identifiers:
SMILES:
CC1(CBr)COC1
InChI:
InChI=1S/C5H9BrO/c1-5(2-6)3-7-4-5/h2-4H2,1H3
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 | 165.03 g/mol | CAS Common Chemistry |
| 165.02999999999997 g/mol | RDKit | |
| 163.983677008 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 | RDKit |
