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Molecule
3-(Trifluoromethyl)Benzyl Chloride
CAS: 705-29-3 · C8H6ClF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 705-29-3
- Molecular Formula
- C8H6ClF3
- Molecular Mass
- 194.58 g/mol
Identifiers
CAS Registry Number
705-29-3
SMILES
FC(F)(F)c1cccc(CCl)c1
InChI Key
XGASTRVQNVVYIZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
Names and Synonyms
- 3-(Trifluoromethyl)Benzyl Chloride Systematic Name
- Benzene, 1-(chloromethyl)-3-(trifluoromethyl)- Synonym
- m-Xylene, α′-chloro-α,α,α-trifluoro- Synonym
- 1-(Chloromethyl)-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)benzyl chloride Synonym
- α-Chloro-3-(trifluoromethyl)toluene Synonym
- 3-(Trifluoromethyl)benzyl chloride Synonym
- α′-Chloro-α,α,α-trifluoro-m-xylene Synonym
- m-(α,α,α-Trifluoromethyl)benzyl chloride Synonym
- NSC 5227 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.58 g/mol | CAS Common Chemistry |
| 194.58299999999997 g/mol | RDKit | |
| 194.583 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XGASTRVQNVVYIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32-36 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.4442000000000013 | RDKit |
| 3.4442 | RDKit | |
| 3.48 | chempirical lib | |
| Molar Refractivity | 41.00100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 194.011012532 g/mol | RDKit |
| Boiling Point | 105-106 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 194.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClF3.
