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1-Fluoro-2-(Trichloromethyl)Benzene
CAS: 488-98-2 | C7H4Cl3F
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
488-98-2
Molecular Formula:
C7H4Cl3F
Molecular Mass:
213.47 g/mol
Names and Synonyms:
1-Fluoro-2-(Trichloromethyl)Benzene
Benzene, 1-fluoro-2-(trichloromethyl)-
Toluene, α,α,α-trichloro-o-fluoro-
1-Fluoro-2-(trichloromethyl)benzene
o-Fluorobenzotrichloride
2-Fluorobenzotrichloride
Identifiers:
SMILES:
Fc1ccccc1C(Cl)(Cl)Cl
InChI:
InChI=1S/C7H4Cl3F/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H
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 | 213.47 g/mol | CAS Common Chemistry |
| 213.466 g/mol | RDKit | |
| 211.936261388 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=CC1C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl3F/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JYLVSNNSOWDQQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-2-(trichloromethyl)benzene | 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 | 3.652400000000001 | RDKit |
| Molar Refractivity | 45.637000000000015 | RDKit |
