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Molecule
1-(Dichloromethyl)-2-(Trifluoromethyl)Benzene
CAS: 707-72-2 · C8H5Cl2F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 707-72-2
- Molecular Formula
- C8H5Cl2F3
- Molecular Mass
- 229.03 g/mol
Identifiers
CAS Registry Number
707-72-2
SMILES
FC(F)(F)c1ccccc1C(Cl)Cl
InChI Key
JIJFXGFHPXLJME-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
Names and Synonyms
- 1-(Dichloromethyl)-2-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-(dichloromethyl)-2-(trifluoromethyl)- Synonym
- o-Xylene, α′,α′-dichloro-α,α,α-trifluoro- Synonym
- 1-(Dichloromethyl)-2-(trifluoromethyl)benzene Synonym
- o-Trifluoromethylbenzal chloride Synonym
- 2-Trifluoromethylbenzal chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.03 g/mol | CAS Common Chemistry |
| 229.028 g/mol | RDKit | |
| 229.022 g/mol | chempirical lib | |
| Boiling Point | 188-190 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2F3/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=JIJFXGFHPXLJME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Dichloromethyl)-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.1816 | RDKit |
| 4.05 | chempirical lib | |
| Molar Refractivity | 45.89100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 227.97204018 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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200 ppm
180
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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.
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MW = 229.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl2F3.
