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Molecule
Tetrahydro-3-Iodofuran
CAS: 121138-01-0 · C4H7IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121138-01-0
- Molecular Formula
- C4H7IO
- Molecular Mass
- 198.00 g/mol
Identifiers
CAS Registry Number
121138-01-0
SMILES
IC1CCOC1
InChI Key
BKIQORJIKOPRCG-UHFFFAOYSA-N
InChI
InChI=1S/C4H7IO/c5-4-1-2-6-3-4/h4H,1-3H2
Names and Synonyms
- Tetrahydro-3-Iodofuran Synonym
- Furan, tetrahydro-3-iodo- Synonym
- Furan, tetrahydro-3-iodo-, (±)- Synonym
- Tetrahydro-3-iodofuran Synonym
- 3-Iodotetrahydrofuran Synonym
- 3-Iodooxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.00 g/mol | CAS Common Chemistry |
| 198.00299999999996 g/mol | RDKit | |
| 198.003 g/mol | RDKit | |
| Canonical SMILES | IC1COCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7IO/c5-4-1-2-6-3-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BKIQORJIKOPRCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydro-3-iodofuran | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.2103 | RDKit |
| Molar Refractivity | 33.24399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 197.954162844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 198.00 g/mol. Edit any field — others recompute live.
