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Molecule
Parachlorobenzotrifluoride
CAS: 98-56-6 · C7H4ClF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-56-6
- Molecular Formula
- C7H4ClF3
- Molecular Mass
- 180.56 g/mol
Identifiers
CAS Registry Number
98-56-6
SMILES
FC(F)(F)c1ccc(Cl)cc1
InChI Key
QULYNCCPRWKEMF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
Names and Synonyms
- Parachlorobenzotrifluoride Common Name
- Benzene, 1-chloro-4-(trifluoromethyl)- Synonym
- Toluene, p-chloro-α,α,α-trifluoro- Synonym
- 1-Chloro-4-(trifluoromethyl)benzene Synonym
- p-Chloro-α,α,α-trifluorotoluene Synonym
- p-Chlorobenzotrifluoride Synonym
- p-Chloro(trifluoromethyl)benzene Synonym
- p-Trifluoromethylphenyl chloride Synonym
- 4-Chlorobenzotrifluoride Synonym
- (p-Chlorophenyl)trifluoromethane Synonym
- 4-Chloro-α,α,α-trifluorotoluene Synonym
- p-(Trifluoromethyl)chlorobenzene Synonym
- 4-(Trifluoromethyl)chlorobenzene Synonym
- 4-Chloro(trifluoromethyl)benzene Synonym
- 4-Chlorobenzyltrifluoride Synonym
- Oxsol 100 Synonym
- 4-(Trifluoromethyl)phenyl chloride Synonym
- NSC 10309 Synonym
- Oxol 100 Synonym
- 4-Trifluoromethyl-1-chlorobenzene Synonym
- 4-Chloro-1-trifluoromethylbenzene Synonym
- 4-Chloro-α,α,α-benzotrifluoride Synonym
- Oxsul 100 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 | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3340 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Parachlorobenzotrifluoride | CAS Common Chemistry |
| Boiling Point | 139.3 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QULYNCCPRWKEMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -33 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(trifluoromethyl)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 | 3.3588000000000013 | 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
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
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.
External Resources
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MW = 180.56 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClF3.
