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Chlorodifluoroacetic Acid
CAS: 76-04-0 | C2HClF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-04-0
Molecular Formula:
C2HClF2O2
Molecular Weight:
130.47700000000003 g/mol
Names and Synonyms:
Chlorodifluoroacetic Acid
2,2-Difluoro-2-chloroacetic acid
NSC 60298
Monochlorodifluoroacetic acid
Chlorodifluoroacetic acid
2-Chloro-2,2-difluoroacetic acid
Acetic acid, chlorodifluoro-
Acetic acid, 2-chloro-2,2-difluoro-
Identifiers:
SMILES:
O=C(O)C(F)(F)Cl
InChI:
InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.47700000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.963313392 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 | 1 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 | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9026000000000001 | RDKit |
| molecular_mass | 130.48 g/mol | Legacy Database |
| cas-boiling-point | 122 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(F)(F)Cl None | Legacy Database |
| cas-inchi | InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=OAWAZQITIZDJRB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 25 °C None | Legacy Database |
| cas-name | Chlorodifluoroacetic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.4358 | RDKit |
