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Molecule
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
Identifiers
CAS Registry Number
344-07-0
SMILES
Fc1c(F)c(F)c(Cl)c(F)c1F
InChI Key
KGCDGLXSBHJAHZ-UHFFFAOYSA-N
InChI
InChI=1S/C6ClF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Chloropentafluorobenzene Synonym
- Benzene, 1-chloro-2,3,4,5,6-pentafluoro- Synonym
- Benzene, chloropentafluoro- Synonym
- 1-Chloro-2,3,4,5,6-pentafluorobenzene Synonym
- Pentafluorochlorobenzene Synonym
- Chloropentafluorobenzene Synonym
- Pentafluorophenyl chloride Synonym
- Chloroperfluorobenzene Synonym
- NSC 96886 Synonym
- Pentafluoro-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.51 g/mol | CAS Common Chemistry |
| 202.50899999999996 g/mol | RDKit | |
| 202.509 g/mol | RDKit | |
| 202.506 g/mol | chempirical lib | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.568 g/cm3 @ 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 |
| 3.28 | chempirical lib | |
| Molar Refractivity | 31.242000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.96086878 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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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Quick conversion
MW = 202.51 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
