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Molecule
3-Chloro-4-Fluorobenzotrifluoride
CAS: 78068-85-6 · C7H3ClF4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78068-85-6
- Molecular Formula
- C7H3ClF4
- Molecular Mass
- 198.55 g/mol
Identifiers
CAS Registry Number
78068-85-6
SMILES
Fc1ccc(C(F)(F)F)cc1Cl
InChI Key
BKHVEYHSOXVAOP-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
Names and Synonyms
- 3-Chloro-4-Fluorobenzotrifluoride Systematic Name
- Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)- Synonym
- 2-Chloro-1-fluoro-4-(trifluoromethyl)benzene Synonym
- 3-Chloro-4-fluorobenzotrifluoride Synonym
- 1-Chloro-2-fluoro-5-(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.55 g/mol | CAS Common Chemistry |
| 198.54600000000002 g/mol | RDKit | |
| 198.546 g/mol | RDKit | |
| 198.543 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BKHVEYHSOXVAOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-fluorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.4979000000000005 | RDKit |
| 3.4979 | RDKit | |
| 3.38 | chempirical lib | |
| Molar Refractivity | 36.412000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 197.985940656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 198.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClF4.
