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Molecule
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
Identifiers
CAS Registry Number
64-69-7
SMILES
O=C(O)CI
InChI Key
JDNTWHVOXJZDSN-UHFFFAOYSA-N
InChI
InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)
Names and Synonyms
- Iodoacetic Acid Common Name
- Acetic acid, 2-iodo- Synonym
- Acetic acid, iodo- Synonym
- 2-Iodoacetic acid Synonym
- Iodoacetic acid Synonym
- MIA Synonym
- Monoiodoacetic acid Synonym
- NSC 2125 Synonym
- CH2ICOOH Synonym
- Iodoacetates Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.95 g/mol | CAS Common Chemistry |
| 185.948 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 185.917777336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
20
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.
External Resources
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MW = 185.95 g/mol. Edit any field — others recompute live.
