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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
Names and Synonyms:
3-Iodopropionic Acid
Propanoic acid, 3-iodo-
Propionic acid, 3-iodo-
3-Iodopropanoic acid
3-Iodopropionic acid
β-Iodopropionic acid
NSC 2124
Identifiers:
SMILES:
O=C(O)CCI
InChI:
InChI=1S/C3H5IO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
Key Properties
Melting Point
81.5 °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 | 199.98 g/mol | CAS Common Chemistry |
| 199.97500000000002 g/mol | RDKit | |
| 199.9334274 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 |
| Molar Refractivity | 31.139799999999994 | RDKit |
