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4-Iodophenylacetic Acid
CAS: 1798-06-7 | C8H7IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1798-06-7
Molecular Formula:
C8H7IO2
Molecular Mass:
262.05 g/mol
Names and Synonyms:
4-Iodophenylacetic Acid
Benzeneacetic acid, 4-iodo-
Acetic acid, (p-iodophenyl)-
4-Iodobenzeneacetic acid
(p-Iodophenyl)acetic acid
4-Iodophenylacetic acid
NSC 4614
2-(4-Iodophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccc(I)cc1
InChI:
InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
Key Properties
Melting Point
135-136 °C @ Solvent: Benzene, Ligroine
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 | 262.05 g/mol | CAS Common Chemistry |
| 262.046 g/mol | RDKit | |
| 261.949077464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FJSHTWVDFAUNCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 4-Iodophenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9183000000000001 | RDKit |
| Molar Refractivity | 50.49880000000001 | RDKit |
