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Ethyl 2-Iodobenzoate
CAS: 1829-28-3 | C9H9IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1829-28-3
Molecular Formula:
C9H9IO2
Molecular Mass:
276.07 g/mol
Names and Synonyms:
Ethyl 2-Iodobenzoate
Benzoic acid, 2-iodo-, ethyl ester
Benzoic acid, o-iodo-, ethyl ester
Ethyl 2-iodobenzoate
Ethyl o-iodobenzoate
2-Iodobenzoic acid ethyl ester
2-(Ethoxycarbonyl)iodobenzene
o-Iodobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1ccccc1I
InChI:
InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
Key Properties
Boiling Point
120-125 °C @ Press: 2.5 Torr
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 | 276.07 g/mol | CAS Common Chemistry |
| 276.073 g/mol | RDKit | |
| 275.964727528 g/mol | RDKit | |
| Boiling Point | 120-125 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOUFDDUDXYJWHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-iodobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4679 | RDKit |
| Molar Refractivity | 55.115500000000026 | RDKit |
