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Molecule
2-(2,3,4,5,6-Pentafluorophenoxy)Acetyl Chloride
CAS: 55502-53-9 · C8H2ClF5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55502-53-9
- Molecular Formula
- C8H2ClF5O2
- Molecular Mass
- 260.54 g/mol
Identifiers
CAS Registry Number
55502-53-9
SMILES
O=C(Cl)COc1c(F)c(F)c(F)c(F)c1F
InChI Key
WQLJMPAQIWVNGS-UHFFFAOYSA-N
InChI
InChI=1S/C8H2ClF5O2/c9-2(15)1-16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2
Names and Synonyms
- 2-(2,3,4,5,6-Pentafluorophenoxy)Acetyl Chloride Systematic Name
- Acetyl chloride, 2-(2,3,4,5,6-pentafluorophenoxy)- Synonym
- Acetyl chloride, (pentafluorophenoxy)- Synonym
- 2-(2,3,4,5,6-Pentafluorophenoxy)acetyl chloride Synonym
- (Pentafluorophenoxy)acetyl chloride Synonym
- NSC 97008 Synonym
- 2-(Perfluorophenoxy)acetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.54 g/mol | CAS Common Chemistry |
| 260.54499999999996 g/mol | RDKit | |
| 260.545 g/mol | RDKit | |
| 260.542 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 259.966348084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
External Resources
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MW = 260.54 g/mol. Edit any field — others recompute live.
