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Molecule
3-Iodooxetane
CAS: 26272-85-5 · C3H5IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26272-85-5
- Molecular Formula
- C3H5IO
- Molecular Mass
- 183.98 g/mol
Identifiers
CAS Registry Number
26272-85-5
SMILES
IC1COC1
InChI Key
KBEIFKMKVCDETC-UHFFFAOYSA-N
InChI
InChI=1S/C3H5IO/c4-3-1-5-2-3/h3H,1-2H2
Names and Synonyms
- 3-Iodooxetane Synonym
- Oxetane, 3-iodo- Synonym
- Propane, 1,3-epoxy-2-iodo- Synonym
- 3-Iodooxetane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.98 g/mol | CAS Common Chemistry |
| 183.97599999999997 g/mol | RDKit | |
| 183.976 g/mol | RDKit | |
| Canonical SMILES | IC1COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5IO/c4-3-1-5-2-3/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KBEIFKMKVCDETC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Iodooxetane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.8202 | RDKit |
| Molar Refractivity | 28.626999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 183.93851278 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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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 = 183.98 g/mol. Edit any field — others recompute live.
