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Molecule
1,3-Diethyl 2-Chloropropanedioate
CAS: 14064-10-9 · C7H11ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14064-10-9
- Molecular Formula
- C7H11ClO4
- Molecular Mass
- 194.61 g/mol
Identifiers
CAS Registry Number
14064-10-9
SMILES
CCOC(=O)C(Cl)C(=O)OCC
InChI Key
WLWCQKMQYZFTDR-UHFFFAOYSA-N
InChI
InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
Names and Synonyms
- 1,3-Diethyl 2-Chloropropanedioate Synonym
- Propanedioic acid, 2-chloro-, 1,3-diethyl ester Synonym
- Malonic acid, chloro-, diethyl ester Synonym
- Propanedioic acid, chloro-, diethyl ester Synonym
- 1,3-Diethyl 2-chloropropanedioate Synonym
- Chloromalonic acid diethyl ester Synonym
- Diethyl chloromalonate Synonym
- Ethyl chloromalonate Synonym
- α-Chlorodiethyl malonate Synonym
- Diethyl monochloromalonate Synonym
- NSC 227952 Synonym
- Chloropropanedioic acid ethyl ester Synonym
- Diethyl chloropropanedioate Synonym
- Diethyl 2-chloromalonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.61 g/mol | CAS Common Chemistry |
| 194.61399999999998 g/mol | RDKit | |
| 194.614 g/mol | RDKit | |
| 194.611 g/mol | chempirical lib | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Cl)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLWCQKMQYZFTDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-chloropropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.7199999999999999 | RDKit |
| 0.72 | RDKit | |
| Molar Refractivity | 42.907000000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 194.034586512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 194.61 g/mol. Edit any field — others recompute live.
