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Malonyl Chloride
CAS: 1663-67-8 | C3H2Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1663-67-8
Molecular Formula:
C3H2Cl2O2
Molecular Weight:
140.953 g/mol
Names and Synonyms:
Malonyl Chloride
1,3-Dichloro-1,3-propanedione
NSC 66410
Malonic acid chloride
Malonic acid dichloride
Malonyl dichloride
Malonoyl dichloride
Malonoyl chloride
Malonyl chloride
Propanedioyl dichloride
Identifiers:
SMILES:
O=C(Cl)CC(=O)Cl
InChI:
InChI=1S/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 140.953 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 139.943184664 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.9073 | RDKit |
cas-inchi-key | InChIKey=SXYFKXOFMCIXQW-UHFFFAOYSA-N None | Legacy Database |
molecular_mass | 140.95 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Malonyl_chloride None | Legacy Database |
cas-boiling-point | 58-60 °C @ Press: 28 Torr None | Legacy Database |
cas-canonical-smile | O=C(Cl)CC(=O)Cl None | Legacy Database |
cas-inchi | InChI=1S/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2 None | Legacy Database |
cas-name | Malonyl chloride None | Legacy Database |
wikipedia-name | Malonyl chloride None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 26.336999999999996 | RDKit |