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Molecule
2-(Trifluoromethyl)Benzoyl Chloride
CAS: 312-94-7 · C8H4ClF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 312-94-7
- Molecular Formula
- C8H4ClF3O
- Molecular Mass
- 208.57 g/mol
Identifiers
CAS Registry Number
312-94-7
SMILES
O=C(Cl)c1ccccc1C(F)(F)F
InChI Key
MXIUWSYTQJLIKE-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H
Names and Synonyms
- 2-(Trifluoromethyl)Benzoyl Chloride Synonym
- Benzoyl chloride, 2-(trifluoromethyl)- Synonym
- o-Toluoyl chloride, α,α,α-trifluoro- Synonym
- 2-(Trifluoromethyl)benzoyl chloride Synonym
- α,α,α-Trifluoro-o-toluoyl chloride Synonym
- o-(Trifluoromethyl)benzoyl chloride Synonym
- NSC 88290 Synonym
- 2-(Trifluoromethyl)benzene-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.57 g/mol | CAS Common Chemistry |
| 208.56599999999995 g/mol | RDKit | |
| 208.566 g/mol | RDKit | |
| 208.563 g/mol | chempirical lib | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.4158 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 90 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MXIUWSYTQJLIKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(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 | 41.627500000000005 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4ClF3O.
