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2,3,4,5,6-Pentafluorobenzyl Chloride
CAS: 653-35-0 | C7H2ClF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
653-35-0
Molecular Formula:
C7H2ClF5
Molecular Mass:
216.54 g/mol
Names and Synonyms:
2,3,4,5,6-Pentafluorobenzyl Chloride
Benzene, 1-(chloromethyl)-2,3,4,5,6-pentafluoro-
Toluene, α-chloro-2,3,4,5,6-pentafluoro-
Benzene, (chloromethyl)pentafluoro-
1-(Chloromethyl)-2,3,4,5,6-pentafluorobenzene
α-Chloro-2,3,4,5,6-pentafluorotoluene
2,3,4,5,6-Pentafluorobenzyl chloride
Chloromethylpentafluorobenzene
(Pentafluorophenyl)methyl chloride
Identifiers:
SMILES:
Fc1c(F)c(F)c(CCl)c(F)c1F
InChI:
InChI=1S/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
Key Properties
Boiling Point
160-163 °C
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 | 216.54 g/mol | CAS Common Chemistry |
| 216.53599999999997 g/mol | RDKit | |
| 215.976518844 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 35.789 | RDKit |
