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Molecule
1-Fluoro-3-(Trichloromethyl)Benzene
CAS: 401-77-4 · C7H4Cl3F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 401-77-4
- Molecular Formula
- C7H4Cl3F
- Molecular Mass
- 213.47 g/mol
Identifiers
CAS Registry Number
401-77-4
SMILES
Fc1cccc(C(Cl)(Cl)Cl)c1
InChI Key
JRTYPYSADXRJBQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
Names and Synonyms
- 1-Fluoro-3-(Trichloromethyl)Benzene Synonym
- Benzene, 1-fluoro-3-(trichloromethyl)- Synonym
- Toluene, α,α,α-trichloro-m-fluoro- Synonym
- 1-Fluoro-3-(trichloromethyl)benzene Synonym
- m-Fluorobenzotrichloride Synonym
- 3-Fluorobenzotrichloride Synonym
- α,α,α-Trichloro-m-fluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.47 g/mol | CAS Common Chemistry |
| 213.466 g/mol | RDKit | |
| 213.457 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=CC(=C1)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl3F/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JRTYPYSADXRJBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-3-(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 |
| 3.6524 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 45.637000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 211.936261388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 213.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl3F.
