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Molecule
2-(2-Chloroethoxy)Acetic Acid
CAS: 14869-41-1 · C4H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14869-41-1
- Molecular Formula
- C4H7ClO3
- Molecular Mass
- 138.55 g/mol
Identifiers
CAS Registry Number
14869-41-1
SMILES
O=C(O)COCCCl
InChI Key
MHXJETVNZPUVEN-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO3/c5-1-2-8-3-4(6)7/h1-3H2,(H,6,7)
Names and Synonyms
- 2-(2-Chloroethoxy)Acetic Acid Systematic Name
- Acetic acid, 2-(2-chloroethoxy)- Synonym
- Acetic acid, (2-chloroethoxy)- Synonym
- 2-(2-Chloroethoxy)acetic acid Synonym
- 1-Chloro-2-(carboxymethoxy)ethane Synonym
- 2-Chloroethoxyacetic acid Synonym
- 5-Chloro-3-oxapentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.55 g/mol | CAS Common Chemistry |
| 138.547 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3296 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)COCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO3/c5-1-2-8-3-4(6)7/h1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MHXJETVNZPUVEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.5-33.0 °C | CAS Common Chemistry |
| Name | 2-(2-Chloroethoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.32639999999999997 | RDKit |
| 0.3264 | RDKit | |
| Molar Refractivity | 29.17479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 138.00837176399997 g/mol | RDKit |
| Boiling Point | 130 °C @ 3.5 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 138.55 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO3.
