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Molecule
Methyl 2-Chloropropionate
CAS: 17639-93-9 · C4H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17639-93-9
- Molecular Formula
- C4H7ClO2
- Molecular Mass
- 122.55 g/mol
Identifiers
CAS Registry Number
17639-93-9
SMILES
COC(=O)C(C)Cl
InChI Key
JLEJCNOTNLZCHQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3
Names and Synonyms
- Methyl 2-Chloropropionate Synonym
- Propanoic acid, 2-chloro-, methyl ester Synonym
- Propionic acid, 2-chloro-, methyl ester Synonym
- Methyl α-chloropropionate Synonym
- Methyl 2-chloropropionate Synonym
- 2-Chloropropionic acid methyl ester Synonym
- α-Chloropropionic acid methyl ester Synonym
- Methyl 2-chloropropanoate Synonym
- 2-Chloropropanoic acid methyl ester Synonym
- Methyl α-chloropropanoate Synonym
- Methyl (±)-2-chloropropionate Synonym
- Methyl DL-α-chloropropionate Synonym
- (±)-Methyl α-chloropropionate Synonym
- (±)-2-Chloropropionic acid methyl ester Synonym
- (±)-Methyl 2-chloropropanoate Synonym
- NSC 70983 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.55 g/mol | CAS Common Chemistry |
| 122.551 g/mol | RDKit | |
| 122.548 g/mol | chempirical lib | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.134 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 132.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO2/c1-3(5)4(6)7-2/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLEJCNOTNLZCHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-chloropropionate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.7866999999999998 | RDKit |
| 0.7867 | RDKit | |
| Molar Refractivity | 27.33099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 122.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 122.55 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO2.
