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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
Names and Synonyms:
3-Fluorobenzotrifluoride
Benzene, 1-fluoro-3-(trifluoromethyl)-
Toluene, m,α,α,α-tetrafluoro-
1-Fluoro-3-(trifluoromethyl)benzene
m-Fluorobenzotrifluoride
Trifluoromethyl-3-fluorobenzene
m,α,α,α-Tetrafluorotoluene
3-Fluorobenzotrifluoride
m-Fluoro(trifluoromethyl)benzene
3-Fluoro(trifluoromethyl)benzene
m-(Trifluoromethyl)fluorobenzene
NSC 10315
α,α,α,3-Tetrafluorotoluene
Identifiers:
SMILES:
Fc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
Key Properties
Boiling Point
101.5 °C
CAS Common Chemistry
Melting Point
-81.5 °C
CAS Common Chemistry
Density
1.29 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.10 g/mol | CAS Common Chemistry |
| 164.101 g/mol | RDKit | |
| 164.024913008 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2891 g/cm3 @ Temp: 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 |
| Molar Refractivity | 31.401999999999997 | RDKit |
