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4-Iodophenoxyacetic Acid
CAS: 1878-94-0 | C8H7IO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1878-94-0
Molecular Formula:
C8H7IO3
Molecular Mass:
278.05 g/mol
Names and Synonyms:
4-Iodophenoxyacetic Acid
Acetic acid, 2-(4-iodophenoxy)-
Acetic acid, (p-iodophenoxy)-
Acetic acid, (4-iodophenoxy)-
2-(4-Iodophenoxy)acetic acid
4-Iodophenoxyacetic acid
p-Iodophenoxyacetic acid
Identifiers:
SMILES:
O=C(O)COc1ccc(I)cc1
InChI:
InChI=1S/C8H7IO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
155-156 °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 | 278.05 g/mol | CAS Common Chemistry |
| 278.04499999999996 g/mol | RDKit | |
| 277.943992084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RKORKXFKXYYHAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 4-Iodophenoxyacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.7546000000000002 | RDKit |
| Molar Refractivity | 52.28980000000002 | RDKit |
