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Molecule
Ethyl Iodoacetate
CAS: 623-48-3 · C4H7IO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 623-48-3
- Molecular Formula
- C4H7IO2
- Molecular Mass
- 214.00 g/mol
Identifiers
CAS Registry Number
623-48-3
SMILES
CCOC(=O)CI
InChI Key
MFFXVVHUKRKXCI-UHFFFAOYSA-N
InChI
InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3
Names and Synonyms
- Ethyl Iodoacetate Synonym
- Acetic acid, 2-iodo-, ethyl ester Synonym
- Acetic acid, iodo-, ethyl ester Synonym
- Ethyl 2-iodoacetate Synonym
- Ethyl monoiodoacetate Synonym
- Ethyl iodoacetate Synonym
- Iodoacetic acid ethyl ester Synonym
- KSK Synonym
- NSC 58809 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.00 g/mol | CAS Common Chemistry |
| 214.002 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.762 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_iodoacetate | CAS Common Chemistry |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CI | CAS Common Chemistry |
| InChI | InChI=1S/C4H7IO2/c1-2-7-4(6)3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MFFXVVHUKRKXCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Ethyl 2-iodoacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9845 | RDKit |
| Molar Refractivity | 35.52 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 213.949077464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 214.00 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
