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Molecule
Phenol, 2,3,4,5,6-Pentafluoro-, 1-Acetate
CAS: 19220-93-0 · C8H3F5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19220-93-0
- Molecular Formula
- C8H3F5O2
- Molecular Mass
- 226.10 g/mol
Identifiers
CAS Registry Number
19220-93-0
SMILES
CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChI Key
ZXTVBLZVILLKPM-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3
Names and Synonyms
- Phenol, 2,3,4,5,6-Pentafluoro-, 1-Acetate Systematic Name
- Phenol, 2,3,4,5,6-pentafluoro-, 1-acetate Synonym
- Phenol, pentafluoro-, acetate Synonym
- Pentafluorophenyl acetate Synonym
- NSC 168737 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.10 g/mol | CAS Common Chemistry |
| 226.09999999999997 g/mol | RDKit | |
| 226.1 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(F)=C(F)C(F)=C(F)C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXTVBLZVILLKPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 2,3,4,5,6-pentafluoro-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3074000000000003 | RDKit |
| 2.3074 | RDKit | |
| Molar Refractivity | 37.54100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 226.005320436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 226.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3F5O2.
