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Molecule
3,5-Dichloro-4-Fluorobenzotrifluoride
CAS: 77227-81-7 · C7H2Cl2F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77227-81-7
- Molecular Formula
- C7H2Cl2F4
- Molecular Mass
- 232.99 g/mol
Identifiers
CAS Registry Number
77227-81-7
SMILES
Fc1c(Cl)cc(C(F)(F)F)cc1Cl
InChI Key
BWQFQKZDLBJZAW-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2F4/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
Names and Synonyms
- 3,5-Dichloro-4-Fluorobenzotrifluoride Synonym
- Benzene, 1,3-dichloro-2-fluoro-5-(trifluoromethyl)- Synonym
- 1,3-Dichloro-2-fluoro-5-(trifluoromethyl)benzene Synonym
- 3,5-Dichloro-4-fluorobenzotrifluoride Synonym
- 4-Fluoro-3,5-dichlorobenzotrifluoride Synonym
- 2,6-Dichloro-1-fluoro-4-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.99 g/mol | CAS Common Chemistry |
| 232.99099999999996 g/mol | RDKit | |
| 232.991 g/mol | RDKit | |
| 232.985 g/mol | chempirical lib | |
| Canonical SMILES | FC1=C(Cl)C=C(C=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2F4/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=BWQFQKZDLBJZAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-4-fluorobenzotrifluoride | 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 | 4.151300000000001 | RDKit |
| 4.1513 | RDKit | |
| 3.95 | chempirical lib | |
| Molar Refractivity | 41.42200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 231.946968304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 232.99 g/mol. Edit any field — others recompute live.
