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Molecule
2,3-Dichloropropanal
CAS: 10140-89-3 · C3H4Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10140-89-3
- Molecular Formula
- C3H4Cl2O
- Molecular Mass
- 126.97 g/mol
Identifiers
CAS Registry Number
10140-89-3
SMILES
O=CC(Cl)CCl
InChI Key
IZRKUJREXIKAQM-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O/c4-1-3(5)2-6/h2-3H,1H2
Names and Synonyms
- 2,3-Dichloropropanal Synonym
- Propanal, 2,3-dichloro- Synonym
- Propionaldehyde, 2,3-dichloro- Synonym
- 2,3-Dichloropropanal Synonym
- α,β-Dichloropropionaldehyde Synonym
- 2,3-Dichloropropionaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.97 g/mol | CAS Common Chemistry |
| 126.97000000000001 g/mol | RDKit | |
| 126.964 g/mol | chempirical lib | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.426 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O/c4-1-3(5)2-6/h2-3H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IZRKUJREXIKAQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dichloropropanal | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.0314999999999999 | RDKit |
| 1.0315 | RDKit | |
| Molar Refractivity | 26.424999999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 125.963920108 g/mol | RDKit |
| Boiling Point | 48 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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
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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 = 126.97 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O.
