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Molecule
Pentafluorobenzene
CAS: 363-72-4 · C6HF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 363-72-4
- Molecular Formula
- C6HF5
- Molecular Mass
- 168.06 g/mol
Identifiers
CAS Registry Number
363-72-4
SMILES
Fc1cc(F)c(F)c(F)c1F
InChI Key
WACNXHCZHTVBJM-UHFFFAOYSA-N
InChI
InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
Names and Synonyms
- Pentafluorobenzene Common Name
- Benzene, 1,2,3,4,5-pentafluoro- Synonym
- Benzene, pentafluoro- Synonym
- 1,2,3,4,5-Pentafluorobenzene Synonym
- Pentafluorobenzene Synonym
- NSC 88293 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.06 g/mol | CAS Common Chemistry |
| 168.064 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.511 g/cm3 @ 23.8 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentafluorobenzene | CAS Common Chemistry |
| Boiling Point | 85.7 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=WACNXHCZHTVBJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -47.3 °C | CAS Common Chemistry |
| Name | Pentafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3821000000000003 | RDKit |
| 2.3821 | RDKit | |
| Molar Refractivity | 26.232000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.999841132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 168.06 g/mol; density = 1.510 g/mL. Edit any field — others recompute live.
