Back to Search
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
Names and Synonyms:
Pentafluorobenzene
Benzene, 1,2,3,4,5-pentafluoro-
Benzene, pentafluoro-
1,2,3,4,5-Pentafluorobenzene
Pentafluorobenzene
NSC 88293
Identifiers:
SMILES:
Fc1cc(F)c(F)c(F)c1F
InChI:
InChI=1S/C6HF5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
Key Properties
Boiling Point
85.7 °C
CAS Common Chemistry
Melting Point
-47.3 °C
CAS Common Chemistry
Density
1.51 g/cm³
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 | 168.06 g/mol | CAS Common Chemistry |
| 168.064 g/mol | RDKit | |
| 167.999841132 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.511 g/cm3 @ Temp: 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 |
| Molar Refractivity | 26.232000000000003 | RDKit |
