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2-Chloro-2,2-Difluoroacetyl Chloride
CAS: 354-24-5 | C2Cl2F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-24-5
Molecular Formula:
C2Cl2F2O
Molecular Weight:
148.923 g/mol
Names and Synonyms:
2-Chloro-2,2-Difluoroacetyl Chloride
Acetyl chloride, 2-chloro-2,2-difluoro-
Acetyl chloride, chlorodifluoro-
2-Chloro-2,2-difluoroacetyl chloride
Chlorodifluoroacetyl chloride
Difluorochloroacetyl chloride
Identifiers:
SMILES:
O=C(Cl)C(F)(F)Cl
InChI:
InChI=1S/C2Cl2F2O/c3-1(7)2(4,5)6
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 |
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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 | 148.923 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.92942642 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5834000000000001 | RDKit |
| molecular_mass | 148.92 g/mol | Legacy Database |
| cas-boiling-point | 34 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C(F)(F)Cl None | Legacy Database |
| cas-inchi | InChI=1S/C2Cl2F2O/c3-1(7)2(4,5)6 None | Legacy Database |
| cas-inchi-key | InChIKey=AZPWOLJQERBBBM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Chloro-2,2-difluoroacetyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.66 | RDKit |
