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Chlorodifluoroacetamide
CAS: 354-28-9 | C2H2ClF2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
354-28-9
Molecular Formula:
C2H2ClF2NO
Molecular Weight:
129.493 g/mol
Names and Synonyms:
Chlorodifluoroacetamide
Acetamide, 2-chloro-2,2-difluoro-
2-Chloro-2,2-difluoroacetamide
Chlorodifluoroacetamide
NSC 9448
Identifiers:
SMILES:
N=C(O)C(F)(F)Cl
InChI:
InChI=1S/C2H2ClF2NO/c3-2(4,5)1(6)7/h(H2,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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
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 | 129.493 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.979297804 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 | 2 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 | 44.08 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.35327 | RDKit |
| molecular_mass | 129.49 g/mol | Legacy Database |
| cas-boiling-point | 93 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N)C(F)(F)Cl None | Legacy Database |
| cas-inchi | InChI=1S/C2H2ClF2NO/c3-2(4,5)1(6)7/h(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=PSAKKOKLSDIKEK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 78.5 °C None | Legacy Database |
| cas-name | Chlorodifluoroacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.1555 | RDKit |
