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Molecule
Pentafluorobenzoic Acid
CAS: 602-94-8 · C7HF5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 602-94-8
- Molecular Formula
- C7HF5O2
- Molecular Mass
- 212.07 g/mol
Identifiers
CAS Registry Number
602-94-8
SMILES
O=C(O)c1c(F)c(F)c(F)c(F)c1F
InChI Key
YZERDTREOUSUHF-UHFFFAOYSA-N
InChI
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
Names and Synonyms
- Pentafluorobenzoic Acid Synonym
- Benzoic acid, 2,3,4,5,6-pentafluoro- Synonym
- Benzoic acid, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzoic acid Synonym
- Pentafluorobenzoic acid Synonym
- Perfluorobenzoic acid Synonym
- NSC 88337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.07 g/mol | CAS Common Chemistry |
| 212.07299999999998 g/mol | RDKit | |
| 212.073 g/mol | RDKit | |
| Density | 1.94 g/cm³ | CAS Common Chemistry |
| 1.94 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentafluorobenzoic_acid | CAS Common Chemistry |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YZERDTREOUSUHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | Pentafluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0803000000000003 | RDKit |
| 2.0803 | RDKit | |
| 2.22 | chempirical lib | |
| Molar Refractivity | 33.191300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.989670372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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.
External Resources
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MW = 212.07 g/mol; density = 1.940 g/mL. Edit any field — others recompute live.
