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2-(2,3,4,5,6-Pentafluorophenoxy)Acetic Acid
CAS: 14892-14-9 | C8H3F5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14892-14-9
Molecular Formula:
C8H3F5O3
Molecular Mass:
242.10 g/mol
Names and Synonyms:
2-(2,3,4,5,6-Pentafluorophenoxy)Acetic Acid
Acetic acid, 2-(2,3,4,5,6-pentafluorophenoxy)-
Acetic acid, (pentafluorophenoxy)-
2-(2,3,4,5,6-Pentafluorophenoxy)acetic acid
(Pentafluorophenoxy)acetic acid
NSC 97010
2,3,4,5,6-Pentafluorophenoxyacetic acid
Identifiers:
SMILES:
O=C(O)COc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H3F5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)
Key Properties
Melting Point
109 °C
CAS Common Chemistry
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 | 242.10 g/mol | CAS Common Chemistry |
| 242.09899999999996 g/mol | RDKit | |
| 242.00023505599998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SMXPFEBIAASLOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 2-(2,3,4,5,6-Pentafluorophenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8455000000000001 | RDKit |
| Molar Refractivity | 39.36280000000001 | RDKit |
