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Molecule
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
Identifiers
CAS Registry Number
364-12-5
SMILES
FC(F)(F)c1cc(Br)ccc1I
InChI Key
FTIZUXGKTNJZEG-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H
Names and Synonyms
- 4-Bromo-1-Iodo-2-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 4-bromo-1-iodo-2-(trifluoromethyl)- Synonym
- Toluene, 5-bromo-α,α,α-trifluoro-2-iodo- Synonym
- 4-Bromo-1-iodo-2-(trifluoromethyl)benzene Synonym
- 2-Trifluoromethyl-4-bromoiodobenzene Synonym
- 5-Bromo-2-iodobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.90 g/mol | CAS Common Chemistry |
| 350.903 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 |
| 4.0725 | RDKit | |
| 4.21 | chempirical lib | |
| Molar Refractivity | 51.861000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 349.841494856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 350.90 g/mol. Edit any field — others recompute live.
