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Methyl Difluoroacetate
CAS: 433-53-4 | C3H4F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
433-53-4
Molecular Formula:
C3H4F2O2
Molecular Mass:
110.06 g/mol
Names and Synonyms:
Methyl Difluoroacetate
Acetic acid, 2,2-difluoro-, methyl ester
Acetic acid, difluoro-, methyl ester
Methyl difluoroacetate
Difluoroacetic acid methyl ester
Methyl 2,2-difluoroacetate
α,α-Difluoroacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(F)F
InChI:
InChI=1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3
Key Properties
Boiling Point
85.0-86.0 °C
CAS Common Chemistry
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 | 110.06 g/mol | CAS Common Chemistry |
| 110.05900000000001 g/mol | RDKit | |
| 110.017935808 g/mol | RDKit | |
| Boiling Point | 85.0-86.0 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H4F2O2/c1-7-3(6)2(4)5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSSYKHYGURSRAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl difluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.4244999999999999 | RDKit |
| Molar Refractivity | 18.02 | RDKit |
