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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
Names and Synonyms:
Iodoethanol
Ethanol, 2-iodo-
2-Iodoethanol
Iodoethanol
Ethylene iodohydrin
NSC 85227
2-Hydroxyethyl iodide
2-Iodoethan-1-ol
Identifiers:
SMILES:
OCCI
InChI:
InChI=1S/C2H5IO/c3-1-2-4/h4H,1-2H2
Key Properties
Boiling Point
85-88 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
120 °C
CAS Common Chemistry
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 | 171.97 g/mol | CAS Common Chemistry |
| 171.965 g/mol | RDKit | |
| 171.93851278 g/mol | RDKit | |
| Boiling Point | 85-88 °C @ Press: 25 Torr | CAS Common Chemistry |
| 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 | RDKit |
