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3-Iodophthalic Anhydride
CAS: 28418-88-4 | C8H3IO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28418-88-4
Molecular Formula:
C8H3IO3
Molecular Mass:
274.01 g/mol
Names and Synonyms:
3-Iodophthalic Anhydride
1,3-Isobenzofurandione, 4-iodo-
Phthalic anhydride, 3-iodo-
4-Iodo-1,3-isobenzofurandione
3-Iodophthalic anhydride
NSC 135150
4-Iodo-2-benzofuran-1,3-dione
3-Iodophthalic acid anhydride
4-Iodoisobenzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2c(I)cccc21
InChI:
InChI=1S/C8H3IO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
Key Properties
Melting Point
159-161 °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 | 274.01 g/mol | CAS Common Chemistry |
| 274.01300000000003 g/mol | RDKit | |
| 273.912691956 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C=2C(I)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3IO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SKHCDRLTAOLKHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | 3-Iodophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.6018000000000001 | RDKit |
| Molar Refractivity | 48.90500000000001 | RDKit |
