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2,3,4,5,6-Pentafluorobenzeneacetic Acid
CAS: 653-21-4 | C8H3F5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
653-21-4
Molecular Formula:
C8H3F5O2
Molecular Mass:
226.10 g/mol
Names and Synonyms:
2,3,4,5,6-Pentafluorobenzeneacetic Acid
Benzeneacetic acid, 2,3,4,5,6-pentafluoro-
Acetic acid, (pentafluorophenyl)-
2,3,4,5,6-Pentafluorobenzeneacetic acid
(Pentafluorophenyl)acetic acid
2,3,4,5,6-Pentafluorophenylacetic acid
2-(Pentafluorophenyl)acetic acid
2-(2,3,4,5,6-Pentafluorophenyl)acetic acid
2-(Perfluorophenyl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/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 | 226.10 g/mol | CAS Common Chemistry |
| 226.09999999999997 g/mol | RDKit | |
| 226.005320436 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=LGCODSNZJOVMHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0092000000000003 | RDKit |
| Molar Refractivity | 37.5718 | RDKit |
