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Molecule
Propanedioic Acid, 2-Chloro-, 1,3-Dimethyl Ester
CAS: 28868-76-0 · C5H7ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28868-76-0
- Molecular Formula
- C5H7ClO4
- Molecular Mass
- 166.56 g/mol
Identifiers
CAS Registry Number
28868-76-0
SMILES
COC(=O)C(Cl)C(=O)OC
InChI Key
LNBQBURECUEBKZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
Names and Synonyms
- Propanedioic Acid, 2-Chloro-, 1,3-Dimethyl Ester Systematic Name
- Propanedioic acid, 2-chloro-, 1,3-dimethyl ester Synonym
- Malonic acid, chloro-, dimethyl ester Synonym
- Propanedioic acid, chloro-, dimethyl ester Synonym
- Dimethyl chloromalonate Synonym
- Dimethyl α-chloromalonate Synonym
- Chloropropanedioic acid dimethyl ester Synonym
- Dimethyl 2-chloromalonate Synonym
- Dimethyl 2-chloropropanedioate Synonym
- 1,3-Dimethyl 2-chloropropanedioate Synonym
- 2-Chloro-malonic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.56 g/mol | CAS Common Chemistry |
| 166.557 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(Cl)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNBQBURECUEBKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanedioic acid, 2-chloro-, 1,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.06020000000000025 | RDKit |
| -0.0602 | RDKit | |
| Molar Refractivity | 33.672999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 166.003286384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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 = 166.56 g/mol. Edit any field — others recompute live.
