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4-Bromo-1-Iodo-2-(Trifluoromethyl)Benzene
CAS: 364-12-5 | C7H3BrF3I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
364-12-5
Molecular Formula:
C7H3BrF3I
Molecular Mass:
350.90 g/mol
Names and Synonyms:
4-Bromo-1-Iodo-2-(Trifluoromethyl)Benzene
Benzene, 4-bromo-1-iodo-2-(trifluoromethyl)-
Toluene, 5-bromo-α,α,α-trifluoro-2-iodo-
4-Bromo-1-iodo-2-(trifluoromethyl)benzene
2-Trifluoromethyl-4-bromoiodobenzene
5-Bromo-2-iodobenzotrifluoride
Identifiers:
SMILES:
FC(F)(F)c1cc(Br)ccc1I
InChI:
InChI=1S/C7H3BrF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H
Key Properties
Melting Point
77-78 °C @ Solvent: Water, Ethanol
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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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 | 350.90 g/mol | CAS Common Chemistry |
| 350.903 g/mol | RDKit | |
| 349.841494856 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FTIZUXGKTNJZEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 4-Bromo-1-iodo-2-(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 | 4.072500000000001 | RDKit |
| Molar Refractivity | 51.861000000000004 | RDKit |
