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Molecule
Dichloroacetyl Chloride
CAS: 79-36-7 · C2HCl3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-36-7
- Molecular Formula
- C2HCl3O
- Molecular Mass
- 147.39 g/mol
Identifiers
CAS Registry Number
79-36-7
SMILES
O=C(Cl)C(Cl)Cl
InChI Key
FBCCMZVIWNDFMO-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H
Names and Synonyms
- Dichloroacetyl Chloride Common Name
- Acetyl chloride, 2,2-dichloro- Synonym
- Acetyl chloride, dichloro- Synonym
- 2,2-Dichloroacetyl chloride Synonym
- Dichloracetyl chloride Synonym
- Dichloroethanoyl chloride Synonym
- Dichloroacetyl chloride Synonym
- α,α-Dichloroacetyl chloride Synonym
- Dichloroacetic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.39 g/mol | CAS Common Chemistry |
| 147.388 g/mol | RDKit | |
| 147.379 g/mol | chempirical lib | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.5315 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichloroacetyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HCl3O/c3-1(4)2(5)6/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=FBCCMZVIWNDFMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Dichloroacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5555 | RDKit |
| Molar Refractivity | 26.353999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 145.909297692 g/mol | RDKit |
| Boiling Point | 107-108 °C @ 760 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 = 147.39 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
