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Molecule
Methyl 2-Chloro-2,2-Difluoroacetate
CAS: 1514-87-0 · C3H3ClF2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1514-87-0
- Molecular Formula
- C3H3ClF2O2
- Molecular Mass
- 144.50 g/mol
Identifiers
CAS Registry Number
1514-87-0
SMILES
COC(=O)C(F)(F)Cl
InChI Key
AWUPLMYXZJKHEG-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClF2O2/c1-8-2(7)3(4,5)6/h1H3
Names and Synonyms
- Methyl 2-Chloro-2,2-Difluoroacetate Systematic Name
- Acetic acid, 2-chloro-2,2-difluoro-, methyl ester Synonym
- Acetic acid, chlorodifluoro-, methyl ester Synonym
- Methyl 2-chloro-2,2-difluoroacetate Synonym
- Methyl chlorodifluoroacetate Synonym
- Chlorodifluoroacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.50 g/mol | CAS Common Chemistry |
| 144.50400000000002 g/mol | RDKit | |
| 144.504 g/mol | RDKit | |
| 144.501 g/mol | chempirical lib | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3701 g/cm3 @ 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 |
| 0.991 | RDKit | |
| Molar Refractivity | 22.815999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 143.978963456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 144.50 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
