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Molecule
4-(Trifluoromethyl)Benzoyl Chloride
CAS: 329-15-7 · C8H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 329-15-7
- Molecular Formula
- C8H4ClF3O
- Molecular Mass
- 208.57 g/mol
Identifiers
CAS Registry Number
329-15-7
SMILES
O=C(Cl)c1ccc(C(F)(F)F)cc1
InChI Key
OXZYBOLWRXENKT-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
Names and Synonyms
- 4-(Trifluoromethyl)Benzoyl Chloride Systematic Name
- Benzoyl chloride, 4-(trifluoromethyl)- Synonym
- p-Toluoyl chloride, α,α,α-trifluoro- Synonym
- 4-(Trifluoromethyl)benzoyl chloride Synonym
- p-Trifluoromethylbenzoic acid chloride Synonym
- α,α,α-Trifluoro-p-toluoyl chloride Synonym
- p-(Trifluoromethyl)benzoyl chloride Synonym
- 4-(Trifluoromethyl)-1-benzenecarbonyl chloride Synonym
- NSC 88292 Synonym
- 4-Trifluoromethylphenylcarbonyl chloride Synonym
- 4-(Trifluoromethyl)benzoic acid chloride Synonym
- p-Trifluoromethylchloroformic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999997 g/mol | RDKit | |
| 208.566 g/mol | RDKit | |
| 208.563 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4035 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OXZYBOLWRXENKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.0844000000000005 | RDKit |
| 3.0844 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 41.62750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 207.990277088 g/mol | RDKit |
| Boiling Point | 74-75 °C @ 12 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
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| 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 = 208.57 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4ClF3O.
