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Iodoacetic Acid
CAS: 64-69-7 | C2H3IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64-69-7
Molecular Formula:
C2H3IO2
Molecular Mass:
185.95 g/mol
Names and Synonyms:
Iodoacetic Acid
Acetic acid, 2-iodo-
Acetic acid, iodo-
2-Iodoacetic acid
Iodoacetic acid
MIA
Monoiodoacetic acid
NSC 2125
CH2ICOOH
Iodoacetates
Identifiers:
SMILES:
O=C(O)CI
InChI:
InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)
Key Properties
Melting Point
82-83 °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 | 185.95 g/mol | CAS Common Chemistry |
| 185.948 g/mol | RDKit | |
| 185.917777336 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Iodoacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CI | CAS Common Chemistry |
| InChI | InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=JDNTWHVOXJZDSN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | Iodoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.506 | RDKit |
| Molar Refractivity | 26.522799999999997 | RDKit |
