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Molecule
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
Identifiers
CAS Registry Number
2834-23-3
SMILES
O=C(OC(=O)C(F)(F)Cl)C(F)(F)Cl
InChI Key
VBJIFLOSOQGDRZ-UHFFFAOYSA-N
InChI
InChI=1S/C4Cl2F4O3/c5-3(7,8)1(11)13-2(12)4(6,9)10
Names and Synonyms
- Acetic Acid, 2-Chloro-2,2-Difluoro-, 1,1′-Anhydride Systematic Name
- Acetic acid, 2-chloro-2,2-difluoro-, 1,1′-anhydride Synonym
- Acetic acid, chlorodifluoro-, anhydride Synonym
- Chlorodifluoroacetic anhydride Synonym
- Difluorochloroacetic anhydride Synonym
- 2-Chloro-2,2-difluoroacetic anhydride Synonym
- (2-Chloro-2,2-difluoroacetyl) 2-chloro-2,2-difluoroacetate Synonym
- 2-Chloro-2,2-difluoroacetyl 2-chloro-2,2-difluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.94 g/mol | CAS Common Chemistry |
| 242.93899999999996 g/mol | RDKit | |
| 242.939 g/mol | RDKit | |
| 242.933 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.7194 | RDKit |
| Molar Refractivity | 32.699000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 241.91606209999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 242.94 g/mol. Edit any field — others recompute live.
