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Molecule
3-Iodopropionic Acid
CAS: 141-76-4 · C3H5IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141-76-4
- Molecular Formula
- C3H5IO2
- Molecular Mass
- 199.98 g/mol
Identifiers
CAS Registry Number
141-76-4
SMILES
O=C(O)CCI
InChI Key
KMRNTNDWADEIIX-UHFFFAOYSA-N
InChI
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Names and Synonyms
- 3-Iodopropionic Acid Systematic Name
- Propanoic acid, 3-iodo- Synonym
- Propionic acid, 3-iodo- Synonym
- 3-Iodopropanoic acid Synonym
- 3-Iodopropionic acid Synonym
- β-Iodopropionic acid Synonym
- NSC 2124 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.98 g/mol | CAS Common Chemistry |
| 199.97500000000002 g/mol | RDKit | |
| 199.975 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCI | CAS Common Chemistry |
| InChI | InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KMRNTNDWADEIIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5 °C | CAS Common Chemistry |
| Name | 3-Iodopropionic acid | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8961000000000001 | RDKit |
| 0.8961 | RDKit | |
| Molar Refractivity | 31.139799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 199.9334274 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 199.98 g/mol. Edit any field — others recompute live.
