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Molecule
3-Chloro-4,5-Difluorobenzotrifluoride
CAS: 77227-99-7 · C7H2ClF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77227-99-7
- Molecular Formula
- C7H2ClF5
- Molecular Mass
- 216.54 g/mol
Identifiers
CAS Registry Number
77227-99-7
SMILES
Fc1cc(C(F)(F)F)cc(Cl)c1F
InChI Key
RZMVFJHGONCXQR-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
Names and Synonyms
- 3-Chloro-4,5-Difluorobenzotrifluoride Synonym
- Benzene, 1-chloro-2,3-difluoro-5-(trifluoromethyl)- Synonym
- 1-Chloro-2,3-difluoro-5-(trifluoromethyl)benzene Synonym
- 3-Chloro-4,5-difluorobenzotrifluoride Synonym
- 3,4-Difluoro-5-chlorobenzotrifluoride Synonym
- 3-Chloro-α,α,α,4,5-pentafluorotoluene Synonym
- 3,4-Difluoro-5-chloro-α,α,α-trifluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.54 g/mol | CAS Common Chemistry |
| 216.536 g/mol | RDKit | |
| 216.533 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(C=C(Cl)C1F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF5/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RZMVFJHGONCXQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4,5-difluorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.6370000000000005 | RDKit |
| 3.637 | RDKit | |
| 3.67 | chempirical lib | |
| Molar Refractivity | 36.370000000000005 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...
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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 = 216.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2ClF5.
