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2-(2,3,4,5,6-Pentafluorophenoxy)Acetyl Chloride
CAS: 55502-53-9 | C8H2ClF5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55502-53-9
Molecular Formula:
C8H2ClF5O2
Molecular Mass:
260.54 g/mol
Names and Synonyms:
2-(2,3,4,5,6-Pentafluorophenoxy)Acetyl Chloride
Acetyl chloride, 2-(2,3,4,5,6-pentafluorophenoxy)-
Acetyl chloride, (pentafluorophenoxy)-
2-(2,3,4,5,6-Pentafluorophenoxy)acetyl chloride
(Pentafluorophenoxy)acetyl chloride
NSC 97008
2-(Perfluorophenoxy)acetyl chloride
Identifiers:
SMILES:
O=C(Cl)COc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H2ClF5O2/c9-2(15)1-16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2
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 | 260.54 g/mol | CAS Common Chemistry |
| 260.54499999999996 g/mol | RDKit | |
| 259.966348084 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)COC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2ClF5O2/c9-2(15)1-16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WQLJMPAQIWVNGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2,3,4,5,6-Pentafluorophenoxy)acetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5263 | RDKit |
| Molar Refractivity | 42.587 | RDKit |
