Back to Search
Methyl 5-Iodosalicylate
CAS: 4068-75-1 | C8H7IO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4068-75-1
Molecular Formula:
C8H7IO3
Molecular Mass:
278.05 g/mol
Names and Synonyms:
Methyl 5-Iodosalicylate
Benzoic acid, 2-hydroxy-5-iodo-, methyl ester
Salicylic acid, 5-iodo-, methyl ester
Methyl 5-iodosalicylate
Methyl 2-hydroxy-5-iodobenzoate
2-Hydroxy-5-iodobenzoic acid methyl ester
NSC 66548
5-Iodo-2-hydroxybenzoic acid methyl ester
Methyl 5-iodo-2-hydroxybenzoate
3-Methoxycarbonyl-4-iodophenol
Identifiers:
SMILES:
COC(=O)c1cc(I)ccc1O
InChI:
InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
Key Properties
Boiling Point
100-110 °C @ Press: 0.3-0.5 Torr
CAS Common Chemistry
Melting Point
163-164 °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 | 278.05 g/mol | CAS Common Chemistry |
| 278.045 g/mol | RDKit | |
| 277.943992084 g/mol | RDKit | |
| Boiling Point | 100-110 °C @ Press: 0.3-0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC(I)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NRSWJTRJHPRZMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | Methyl 5-iodosalicylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.7833999999999999 | RDKit |
| Molar Refractivity | 52.163300000000014 | RDKit |
