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Molecule
3,5-Bis(Trifluoromethyl)Benzyl Chloride
CAS: 75462-59-8 · C9H5ClF6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75462-59-8
- Molecular Formula
- C9H5ClF6
- Molecular Mass
- 262.58 g/mol
Identifiers
CAS Registry Number
75462-59-8
SMILES
FC(F)(F)c1cc(CCl)cc(C(F)(F)F)c1
InChI Key
OINTXXMBRBLMHH-UHFFFAOYSA-N
InChI
InChI=1S/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzyl Chloride Systematic Name
- Benzene, 1-(chloromethyl)-3,5-bis(trifluoromethyl)- Synonym
- 1-(Chloromethyl)-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)benzyl chloride Synonym
- 3,5-Ditrifluoromethylbenzyl chloride Synonym
- 1,3-Ditrifluoromethyl-5-chloromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.58 g/mol | CAS Common Chemistry |
| 262.577 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H5ClF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OINTXXMBRBLMHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47-48.5 °C | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.463000000000001 | RDKit |
| 4.463 | RDKit | |
| 4.74 | chempirical lib | |
| Molar Refractivity | 46.00300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 261.99839716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 262.58 g/mol. Edit any field — others recompute live.
