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Acetic Acid, 2-Chloro-2,2-Difluoro-, 1,1′-Anhydride
CAS: 2834-23-3 | C4Cl2F4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2834-23-3
Molecular Formula:
C4Cl2F4O3
Molecular Mass:
242.94 g/mol
Names and Synonyms:
Acetic Acid, 2-Chloro-2,2-Difluoro-, 1,1′-Anhydride
Acetic acid, 2-chloro-2,2-difluoro-, 1,1′-anhydride
Acetic acid, chlorodifluoro-, anhydride
Chlorodifluoroacetic anhydride
Difluorochloroacetic anhydride
2-Chloro-2,2-difluoroacetic anhydride
(2-Chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate
2-Chloro-2,2-difluoroacetyl 2-chloro-2,2-difluoroacetate
Identifiers:
SMILES:
O=C(OC(=O)C(F)(F)Cl)C(F)(F)Cl
InChI:
InChI=1S/C4Cl2F4O3/c5-3(7,8)1(11)13-2(12)4(6,9)10
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.94 g/mol | CAS Common Chemistry |
| 242.93899999999996 g/mol | RDKit | |
| 241.91606209999998 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(=O)C(F)(F)Cl)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl2F4O3/c5-3(7,8)1(11)13-2(12)4(6,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=VBJIFLOSOQGDRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-chloro-2,2-difluoro-, 1,1′-anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.7194 | RDKit |
| Molar Refractivity | 32.699000000000005 | RDKit |
