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4-Iodobenzoic Acid
CAS: 619-58-9 | C7H5IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-58-9
Molecular Formula:
C7H5IO2
Molecular Mass:
248.02 g/mol
Names and Synonyms:
4-Iodobenzoic Acid
p-Iodobenzoic acid
p-Iodobenzenecarboxylic acid
NSC 176127
NSC 3773
Benzoic acid, 4-iodo-
Benzoic acid, p-iodo-
4-Iodobenzoic acid
Iodobenzene-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc(I)cc1
InChI:
InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Key Properties
Melting Point
270 °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 | 248.02 g/mol | CAS Common Chemistry |
| 248.019 g/mol | RDKit | |
| 247.9334274 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Iodobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GHICCUXQJBDNRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | 4-Iodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9893999999999998 | RDKit |
| Molar Refractivity | 46.11830000000001 | RDKit |
