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Molecule
1-(Trichloromethyl)-3-(Trifluoromethyl)Benzene
CAS: 16766-90-8 · C8H4Cl3F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16766-90-8
- Molecular Formula
- C8H4Cl3F3
- Molecular Mass
- 263.47 g/mol
Identifiers
CAS Registry Number
16766-90-8
SMILES
FC(F)(F)c1cccc(C(Cl)(Cl)Cl)c1
InChI Key
SKWWCKGHUDPXOZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
Names and Synonyms
- 1-(Trichloromethyl)-3-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-(trichloromethyl)-3-(trifluoromethyl)- Synonym
- m-Xylene, α,α,α-trichloro-α′,α′,α′-trifluoro- Synonym
- 1-(Trichloromethyl)-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)benzotrichloride Synonym
- 3-(Trifluoromethyl)benzotrichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.47 g/mol | CAS Common Chemistry |
| 263.47299999999996 g/mol | RDKit | |
| 263.473 g/mol | RDKit | |
| 263.464 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=CC(=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SKWWCKGHUDPXOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Trichloromethyl)-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 4.532100000000001 | RDKit |
| 4.5321 | RDKit | |
| 4.62 | chempirical lib | |
| Molar Refractivity | 50.68100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 261.933067828 g/mol | RDKit |
| Boiling Point | 77-78 °C @ 9 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.
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MW = 263.47 g/mol. Edit any field — others recompute live.
