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Chloropentafluorobenzene
CAS: 344-07-0 | C6ClF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
344-07-0
Molecular Formula:
C6ClF5
Molecular Mass:
202.51 g/mol
Names and Synonyms:
Chloropentafluorobenzene
Benzene, 1-chloro-2,3,4,5,6-pentafluoro-
Benzene, chloropentafluoro-
1-Chloro-2,3,4,5,6-pentafluorobenzene
Pentafluorochlorobenzene
Chloropentafluorobenzene
Pentafluorophenyl chloride
Chloroperfluorobenzene
NSC 96886
Pentafluoro-1-chlorobenzene
Identifiers:
SMILES:
Fc1c(F)c(F)c(Cl)c(F)c1F
InChI:
InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
Key Properties
Boiling Point
117.9 °C
CAS Common Chemistry
Melting Point
-15 °C
CAS Common Chemistry
Density
1.57 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 | 202.51 g/mol | CAS Common Chemistry |
| 202.50899999999996 g/mol | RDKit | |
| 201.96086878 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.568 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 117.9 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(Cl)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=KGCDGLXSBHJAHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15 °C | CAS Common Chemistry |
| Name | Chloropentafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.0355 | RDKit |
| Molar Refractivity | 31.242000000000004 | RDKit |
