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Methyl 2-Chloro-2,2-Difluoroacetate
CAS: 1514-87-0 | C3H3ClF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1514-87-0
Molecular Formula:
C3H3ClF2O2
Molecular Mass:
144.50 g/mol
Names and Synonyms:
Methyl 2-Chloro-2,2-Difluoroacetate
Acetic acid, 2-chloro-2,2-difluoro-, methyl ester
Acetic acid, chlorodifluoro-, methyl ester
Methyl 2-chloro-2,2-difluoroacetate
Methyl chlorodifluoroacetate
Chlorodifluoroacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(F)(F)Cl
InChI:
InChI=1S/C3H3ClF2O2/c1-8-2(7)3(4,5)6/h1H3
Key Properties
Boiling Point
79-81 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 144.50 g/mol | CAS Common Chemistry |
| 144.50400000000002 g/mol | RDKit | |
| 143.978963456 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3701 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 79-81 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3H3ClF2O2/c1-8-2(7)3(4,5)6/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWUPLMYXZJKHEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-chloro-2,2-difluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.9909999999999999 | RDKit |
| Molar Refractivity | 22.815999999999995 | RDKit |
