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Molecule
Propanoic Acid, 3-Chloro-, Ethyl Ester
CAS: 623-71-2 · C5H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-71-2
- Molecular Formula
- C5H9ClO2
- Molecular Mass
- 136.58 g/mol
Identifiers
CAS Registry Number
623-71-2
SMILES
CCOC(=O)CCCl
InChI Key
ZCLGVXACCAZJOX-UHFFFAOYSA-N
InChI
InChI=1S/C5H9ClO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
Names and Synonyms
- Propanoic Acid, 3-Chloro-, Ethyl Ester Synonym
- Propanoic acid, 3-chloro-, ethyl ester Synonym
- Propionic acid, 3-chloro-, ethyl ester Synonym
- Ethyl 3-chloropropionate Synonym
- Ethyl 3-chloropropanoate Synonym
- Ethyl β-chloropropionate Synonym
- 3-Chloropropionic acid ethyl ester Synonym
- NSC 8845 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.58 g/mol | CAS Common Chemistry |
| 136.578 g/mol | RDKit | |
| 136.575 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1141 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H9ClO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCLGVXACCAZJOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 3-chloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.1784000000000001 | RDKit |
| 1.1784 | RDKit | |
| Molar Refractivity | 31.969999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 136.58 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9ClO2.
