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Molecule
Iodoethanol
CAS: 624-76-0 · C2H5IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 624-76-0
- Molecular Formula
- C2H5IO
- Molecular Mass
- 171.97 g/mol
Identifiers
CAS Registry Number
624-76-0
SMILES
OCCI
InChI Key
QSECPQCFCWVBKM-UHFFFAOYSA-N
InChI
InChI=1S/C2H5IO/c3-1-2-4/h4H,1-2H2
Names and Synonyms
- Iodoethanol Synonym
- Ethanol, 2-iodo- Synonym
- 2-Iodoethanol Synonym
- Iodoethanol Synonym
- Ethylene iodohydrin Synonym
- NSC 85227 Synonym
- 2-Hydroxyethyl iodide Synonym
- 2-Iodoethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.97 g/mol | CAS Common Chemistry |
| 171.965 g/mol | RDKit | |
| Canonical SMILES | ICCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H5IO/c3-1-2-4/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QSECPQCFCWVBKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Iodoethanol | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.4137 | RDKit |
| Molar Refractivity | 25.972799999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 171.93851278 g/mol | RDKit |
| Boiling Point | 85-88 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 171.97 g/mol. Edit any field — others recompute live.
