Back to Search
1-Iodo-4-(Trifluoromethyl)Benzene
CAS: 455-13-0 | C7H4F3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-13-0
Molecular Formula:
C7H4F3I
Molecular Mass:
272.01 g/mol
Names and Synonyms:
1-Iodo-4-(Trifluoromethyl)Benzene
Benzene, 1-iodo-4-(trifluoromethyl)-
Toluene, α,α,α-trifluoro-p-iodo-
1-Iodo-4-(trifluoromethyl)benzene
p-(Trifluoromethyl)iodobenzene
4-Iodobenzotrifluoride
α,α,α-Trifluoro-p-iodotoluene
p-Iodobenzotrifluoride
4-(Trifluoromethyl)iodobenzene
4-Iodo-1-(trifluoromethyl)benzene
4-(Trifluoromethyl)phenyl iodide
p-Iodo(trifluoromethyl)benzene
4-Iodo(trifluoromethyl)benzene
1-Trifluoromethyl-4-iodobenzene
4-Trifluoromethyl-1-iodobenzene
Identifiers:
SMILES:
FC(F)(F)c1ccc(I)cc1
InChI:
InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
Key Properties
Melting Point
167-168 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Density
1.85 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.01 g/mol | CAS Common Chemistry |
| 272.007 g/mol | RDKit | |
| 271.930982788 g/mol | RDKit | |
| Density | 1.85 g/cm³ | CAS Common Chemistry |
| 1.851 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)C1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SKGRFPGOGCHDPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1-Iodo-4-(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 | 44.161000000000016 | RDKit |
