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Molecule
2,3,4,5,6-Pentafluorobenzyl Chloride
CAS: 653-35-0 · C7H2ClF5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 653-35-0
- Molecular Formula
- C7H2ClF5
- Molecular Mass
- 216.54 g/mol
Identifiers
CAS Registry Number
653-35-0
SMILES
Fc1c(F)c(F)c(CCl)c(F)c1F
InChI Key
ZLNVRXFZTPRLIK-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
Names and Synonyms
- 2,3,4,5,6-Pentafluorobenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-2,3,4,5,6-pentafluoro- Synonym
- Toluene, α-chloro-2,3,4,5,6-pentafluoro- Synonym
- Benzene, (chloromethyl)pentafluoro- Synonym
- 1-(Chloromethyl)-2,3,4,5,6-pentafluorobenzene Synonym
- α-Chloro-2,3,4,5,6-pentafluorotoluene Synonym
- 2,3,4,5,6-Pentafluorobenzyl chloride Synonym
- Chloromethylpentafluorobenzene Synonym
- (Pentafluorophenyl)methyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.54 g/mol | CAS Common Chemistry |
| 216.53599999999997 g/mol | RDKit | |
| 216.536 g/mol | RDKit | |
| 216.533 g/mol | chempirical lib | |
| Boiling Point | 160-163 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLNVRXFZTPRLIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1209000000000007 | RDKit |
| 3.1209 | RDKit | |
| Molar Refractivity | 35.789 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 215.976518844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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MW = 216.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2ClF5.
