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Molecule
Ethyl 4-Iodobenzoate
CAS: 51934-41-9 · C9H9IO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51934-41-9
- Molecular Formula
- C9H9IO2
- Molecular Mass
- 276.07 g/mol
Identifiers
CAS Registry Number
51934-41-9
SMILES
CCOC(=O)c1ccc(I)cc1
InChI Key
YCBJOQUNPLTBGG-UHFFFAOYSA-N
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
Names and Synonyms
- Ethyl 4-Iodobenzoate Common Name
- Benzoic acid, 4-iodo-, ethyl ester Synonym
- Benzoic acid, p-iodo-, ethyl ester Synonym
- Ethyl 4-iodobenzoate Synonym
- Ethyl p-iodobenzoate Synonym
- 4-(Ethoxycarbonyl)phenyl iodide Synonym
- p-(Ethoxycarbonyl)iodobenzene Synonym
- 4-Iodobenzoic acid ethyl ester Synonym
- 4-Carbethoxyphenyl iodide Synonym
- 4-Ethoxycarbonyl-1-iodobenzene Synonym
- 1-Iodo-4-(ethoxycarbonyl)benzene Synonym
- 4-Ethoxycarbonyliodobenzene Synonym
- 1-Ethyl-4-iodobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.07 g/mol | CAS Common Chemistry |
| 276.073 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9IO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YCBJOQUNPLTBGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267 °C | CAS Common Chemistry |
| Name | Ethyl 4-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 |
| 2.49 | chempirical lib | |
| Molar Refractivity | 55.115500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 275.964727528 g/mol | RDKit |
| Boiling Point | 126.5 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 276.07 g/mol. Edit any field — others recompute live.
