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Molecule
3-Chlorobenzotrifluoride
CAS: 98-15-7 · C7H4ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-15-7
- Molecular Formula
- C7H4ClF3
- Molecular Mass
- 180.56 g/mol
Identifiers
CAS Registry Number
98-15-7
SMILES
FC(F)(F)c1cccc(Cl)c1
InChI Key
YTCGOUNVIAWCMG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
Names and Synonyms
- 3-Chlorobenzotrifluoride Systematic Name
- Benzene, 1-chloro-3-(trifluoromethyl)- Synonym
- Toluene, m-chloro-α,α,α-trifluoro- Synonym
- 1-Chloro-3-(trifluoromethyl)benzene Synonym
- m-Chlorobenzotrifluoride Synonym
- m-Chloro-α,α,α-trifluorotoluene Synonym
- m-(Trifluoromethyl)phenyl chloride Synonym
- 3-Chloro-α,α,α-trifluorotoluene Synonym
- 3-Chlorobenzotrifluoride Synonym
- 3-Chloro(trifluoromethyl)benzene Synonym
- m-Chloro(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)chlorobenzene Synonym
- 3-(Trifluoromethyl)chlorobenzene Synonym
- NSC 10308 Synonym
- 3-Trifluoromethylphenyl chloride Synonym
- 3-Trifluoromethyl-1-chlorobenzene Synonym
- 3-Chloro-1-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.56 g/mol | CAS Common Chemistry |
| 180.55599999999998 g/mol | RDKit | |
| 180.556 g/mol | RDKit | |
| 180.553 g/mol | chempirical lib | |
| Boiling Point | 137.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YTCGOUNVIAWCMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56 °C | CAS Common Chemistry |
| Name | 3-Chlorobenzotrifluoride | 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 | 3.3588000000000005 | RDKit |
| 3.3588 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 36.454000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 179.995362468 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 |
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200 ppm
180
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20
0 ppm
| 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 = 180.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClF3.
