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4-Chloro-2-Iodobenzoic Acid
CAS: 13421-13-1 | C7H4ClIO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13421-13-1
Molecular Formula:
C7H4ClIO2
Molecular Mass:
282.46 g/mol
Names and Synonyms:
4-Chloro-2-Iodobenzoic Acid
Benzoic acid, 4-chloro-2-iodo-
4-Chloro-2-iodobenzoic acid
2-Iodo-4-chlorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)cc1I
InChI:
InChI=1S/C7H4ClIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
Key Properties
Melting Point
161-163 °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 | 282.46 g/mol | CAS Common Chemistry |
| 282.46399999999994 g/mol | RDKit | |
| 281.894455048 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClIO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LRRDANNSUCQNDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-iodobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.6428000000000003 | RDKit |
| Molar Refractivity | 51.1283 | RDKit |
