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Phenol, 2,3,4,5,6-Pentafluoro-, 1-Acetate
CAS: 19220-93-0 | C8H3F5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19220-93-0
Molecular Formula:
C8H3F5O2
Molecular Mass:
226.10 g/mol
Names and Synonyms:
Phenol, 2,3,4,5,6-Pentafluoro-, 1-Acetate
Phenol, 2,3,4,5,6-pentafluoro-, 1-acetate
Phenol, pentafluoro-, acetate
Pentafluorophenyl acetate
NSC 168737
Identifiers:
SMILES:
CC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H3F5O2/c1-2(14)15-8-6(12)4(10)3(9)5(11)7(8)13/h1H3
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 | 226.10 g/mol | CAS Common Chemistry |
| 226.09999999999997 g/mol | RDKit | |
| 226.005320436 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 |
| Molar Refractivity | 37.54100000000001 | RDKit |
