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Acetic Acid, 2-Chloro-2-Fluoro-, Ethyl Ester
CAS: 401-56-9 | C4H6ClFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401-56-9
Molecular Formula:
C4H6ClFO2
Molecular Weight:
140.541 g/mol
Names and Synonyms:
Acetic Acid, 2-Chloro-2-Fluoro-, Ethyl Ester
Acetic acid, 2-chloro-2-fluoro-, ethyl ester
Acetic acid, chlorofluoro-, ethyl ester
Ethyl chlorofluoroacetate
Ethyl fluorochloroacetate
Ethyl 2-chloro-2-fluoroacetate
Identifiers:
SMILES:
CCOC(=O)C(F)Cl
InChI:
InChI=1S/C4H6ClFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 140.541 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 140.004035332 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 2 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.0838999999999999 | RDKit |
molecular_mass | 140.54 g/mol | Legacy Database |
density | 1.23 g/cm³ | Legacy Database |
cas-boiling-point | 129 °C None | Legacy Database |
cas-canonical-smile | O=C(OCC)C(F)Cl None | Legacy Database |
cas-density | 1.227 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C4H6ClFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=WUHVJSONZHSDFC-UHFFFAOYSA-N None | Legacy Database |
cas-name | Acetic acid, 2-chloro-2-fluoro-, ethyl ester None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 27.38199999999999 | RDKit |