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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
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

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

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