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Molecule
1,3-Dichloro-5-(Trifluoromethyl)Benzene
CAS: 54773-20-5 · C7H3Cl2F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54773-20-5
- Molecular Formula
- C7H3Cl2F3
- Molecular Mass
- 215.00 g/mol
Identifiers
CAS Registry Number
54773-20-5
SMILES
FC(F)(F)c1cc(Cl)cc(Cl)c1
InChI Key
PCMPDUPKYRRIIP-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H
Names and Synonyms
- 1,3-Dichloro-5-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1,3-dichloro-5-(trifluoromethyl)- Synonym
- 1,3-Dichloro-5-(trifluoromethyl)benzene Synonym
- 3,5-Dichlorobenzotrifluoride Synonym
- 3,5-Dichloro-α,α,α-trifluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.00 g/mol | CAS Common Chemistry |
| 215.001 g/mol | RDKit | |
| 214.995 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PCMPDUPKYRRIIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dichloro-5-(trifluoromethyl)benzene | 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
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 215.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2F3.
