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Molecule
2,3,4,5,6-Pentafluorobenzeneacetic Acid
CAS: 653-21-4 · C8H3F5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 653-21-4
- Molecular Formula
- C8H3F5O2
- Molecular Mass
- 226.10 g/mol
Identifiers
CAS Registry Number
653-21-4
SMILES
O=C(O)Cc1c(F)c(F)c(F)c(F)c1F
InChI Key
LGCODSNZJOVMHV-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
Names and Synonyms
- 2,3,4,5,6-Pentafluorobenzeneacetic Acid Synonym
- Benzeneacetic acid, 2,3,4,5,6-pentafluoro- Synonym
- Acetic acid, (pentafluorophenyl)- Synonym
- 2,3,4,5,6-Pentafluorobenzeneacetic acid Synonym
- (Pentafluorophenyl)acetic acid Synonym
- 2,3,4,5,6-Pentafluorophenylacetic acid Synonym
- 2-(Pentafluorophenyl)acetic acid Synonym
- 2-(2,3,4,5,6-Pentafluorophenyl)acetic acid Synonym
- 2-(Perfluorophenyl)acetic acid 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(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 |
| 2.0092 | RDKit | |
| Molar Refractivity | 37.5718 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
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1
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200 ppm
180
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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 = 226.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3F5O2.
