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Molecule
3,4-Dichlorobenzotrifluoride
CAS: 328-84-7 · C7H3Cl2F3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 328-84-7
- Molecular Formula
- C7H3Cl2F3
- Molecular Mass
- 215.00 g/mol
Identifiers
CAS Registry Number
328-84-7
SMILES
FC(F)(F)c1ccc(Cl)c(Cl)c1
InChI Key
XILPLWOGHPSJBK-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
Names and Synonyms
- 3,4-Dichlorobenzotrifluoride Systematic Name
- Benzene, 1,2-dichloro-4-(trifluoromethyl)- Synonym
- Toluene, 3,4-dichloro-α,α,α-trifluoro- Synonym
- 1,2-Dichloro-4-(trifluoromethyl)benzene Synonym
- 3,4-Dichlorobenzotrifluoride Synonym
- 3,4-Dichloro-α,α,α-trifluorotoluene Synonym
- (3,4-Dichlorophenyl)trifluoromethane Synonym
- 3,4-Dichloro(trifluoromethyl)benzene Synonym
- 3,4-Dichloro-1-(trifluoromethyl)benzene Synonym
- 1-(Trifluoromethyl)-3,4-dichlorobenzene Synonym
- 4-(Trifluoromethyl)-1,2-dichlorobenzene Synonym
- Oxsol 1000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.00 g/mol | CAS Common Chemistry |
| 215.00099999999998 g/mol | RDKit | |
| 215.001 g/mol | RDKit | |
| 214.995 g/mol | chempirical lib | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.478 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 173-174 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XILPLWOGHPSJBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13--12 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.012200000000001 | RDKit |
| 4.0122 | RDKit | |
| 3.66 | chempirical lib | |
| Molar Refractivity | 41.46400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 213.956390116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 215.00 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2F3.
