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1-Iodo-3-(Trifluoromethyl)Benzene
CAS: 401-81-0 | C7H4F3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
401-81-0
Molecular Formula:
C7H4F3I
Molecular Mass:
272.01 g/mol
Names and Synonyms:
1-Iodo-3-(Trifluoromethyl)Benzene
Benzene, 1-iodo-3-(trifluoromethyl)-
Toluene, α,α,α-trifluoro-m-iodo-
1-Iodo-3-(trifluoromethyl)benzene
α,α,α-Trifluoro-m-iodotoluene
m-(Trifluoromethyl)iodobenzene
3-(Trifluoromethyl)iodobenzene
m-Iodobenzotrifluoride
3-Iodo-1-(trifluoromethyl)benzene
3-Iodo-α,α,α-trifluorotoluene
3-Trifluoromethyl-1-iodobenzene
3-(Trifluoromethyl)phenyl iodide
3-Iodo(trifluoromethyl)benzene
3-Iodobenzotrifluoride
NSC 88322
1-Trifluoromethyl-3-iodobenzene
Identifiers:
SMILES:
FC(F)(F)c1cccc(I)c1
InChI:
InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H
Key Properties
Boiling Point
82.0-82.5 °C @ Press: 25 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.01 g/mol | CAS Common Chemistry |
| 272.00699999999995 g/mol | RDKit | |
| 271.930982788 g/mol | RDKit | |
| Boiling Point | 82.0-82.5 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(I)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=IGISPMBUGPHLBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.3100000000000005 | RDKit |
| Molar Refractivity | 44.16100000000001 | RDKit |
