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Molecule
NSC 176127
CAS: 619-58-9 · C7H5IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-58-9
- Molecular Formula
- C7H5IO2
- Molecular Mass
- 248.02 g/mol
Identifiers
CAS Registry Number
619-58-9
SMILES
O=C(O)c1ccc(I)cc1
InChI Key
GHICCUXQJBDNRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Names and Synonyms
- NSC 176127 Synonym
- 4-Iodobenzoic Acid Synonym
- p-Iodobenzoic acid Synonym
- p-Iodobenzenecarboxylic acid Synonym
- NSC 3773 Synonym
- Benzoic acid, 4-iodo- Synonym
- Benzoic acid, p-iodo- Synonym
- 4-Iodobenzoic acid Synonym
- Iodobenzene-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.02 g/mol | CAS Common Chemistry |
| 248.019 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 |
| 1.9894 | RDKit | |
| Molar Refractivity | 46.11830000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.9334274 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.
External Resources
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MW = 248.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5IO2.
