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Molecule
Malonyl Chloride
CAS: 1663-67-8 · C3H2Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1663-67-8
- Molecular Formula
- C3H2Cl2O2
- Molecular Mass
- 140.95 g/mol
Identifiers
CAS Registry Number
1663-67-8
SMILES
O=C(Cl)CC(=O)Cl
InChI Key
SXYFKXOFMCIXQW-UHFFFAOYSA-N
InChI
InChI=1S/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2
Names and Synonyms
- Malonyl Chloride Common Name
- Propanedioyl dichloride Synonym
- Malonyl chloride Synonym
- Malonoyl chloride Synonym
- Malonoyl dichloride Synonym
- Malonyl dichloride Synonym
- Malonic acid dichloride Synonym
- Malonic acid chloride Synonym
- NSC 66410 Synonym
- 1,3-Dichloro-1,3-propanedione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.95 g/mol | CAS Common Chemistry |
| 140.953 g/mol | RDKit | |
| 140.947 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Malonyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CC(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXYFKXOFMCIXQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Malonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9073 | RDKit |
| Molar Refractivity | 26.336999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 139.943184664 g/mol | RDKit |
| Boiling Point | 58-60 °C @ 28 Torr | CAS Common Chemistry |
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 = 140.95 g/mol. Edit any field — others recompute live.
