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Molecule
3-Fluorobenzotrifluoride
CAS: 401-80-9 · C7H4F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 401-80-9
- Molecular Formula
- C7H4F4
- Molecular Mass
- 164.10 g/mol
Identifiers
CAS Registry Number
401-80-9
SMILES
Fc1cccc(C(F)(F)F)c1
InChI Key
GBOWGKOVMBDPJF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
Names and Synonyms
- 3-Fluorobenzotrifluoride Synonym
- Benzene, 1-fluoro-3-(trifluoromethyl)- Synonym
- Toluene, m,α,α,α-tetrafluoro- Synonym
- 1-Fluoro-3-(trifluoromethyl)benzene Synonym
- m-Fluorobenzotrifluoride Synonym
- Trifluoromethyl-3-fluorobenzene Synonym
- m,α,α,α-Tetrafluorotoluene Synonym
- 3-Fluorobenzotrifluoride Synonym
- m-Fluoro(trifluoromethyl)benzene Synonym
- 3-Fluoro(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)fluorobenzene Synonym
- NSC 10315 Synonym
- α,α,α,3-Tetrafluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.10 g/mol | CAS Common Chemistry |
| 164.101 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2891 g/cm3 @ 25.4 °C | CAS Common Chemistry | |
| Boiling Point | 101.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GBOWGKOVMBDPJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81.5 °C | CAS Common Chemistry |
| Name | 3-Fluorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.844500000000001 | RDKit |
| 2.8445 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 31.401999999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 164.024913008 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 |
|---|
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.
External Resources
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MW = 164.10 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F4.
