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Molecule
1-(Chloromethyl)-2,4,5-Trifluorobenzene
CAS: 243139-71-1 · C7H4ClF3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 243139-71-1
- Molecular Formula
- C7H4ClF3
- Molecular Mass
- 180.56 g/mol
Identifiers
CAS Registry Number
243139-71-1
SMILES
Fc1cc(F)c(CCl)cc1F
InChI Key
JMXPOOVDUVHJRO-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2
Names and Synonyms
- 1-(Chloromethyl)-2,4,5-Trifluorobenzene Synonym
- Benzene, 1-(chloromethyl)-2,4,5-trifluoro- Synonym
- 1-(Chloromethyl)-2,4,5-trifluorobenzene Synonym
- 2,4,5-Trifluorobenzyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.56 g/mol | CAS Common Chemistry |
| 180.556 g/mol | RDKit | |
| 180.553 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(F)C(=CC1F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JMXPOOVDUVHJRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Chloromethyl)-2,4,5-trifluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.8427000000000007 | RDKit |
| 2.8427 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 35.87300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 179.995362468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 180.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClF3.
