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Molecule
2-(Bromomethyl)-1-Iodo-4-(Trifluoromethyl)Benzene
CAS: 702641-06-3 · C8H5BrF3I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702641-06-3
- Molecular Formula
- C8H5BrF3I
- Molecular Mass
- 364.93 g/mol
Identifiers
CAS Registry Number
702641-06-3
SMILES
FC(F)(F)c1ccc(I)c(CBr)c1
InChI Key
YEVQZPWSVWZAOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrF3I/c9-4-5-3-6(8(10,11)12)1-2-7(5)13/h1-3H,4H2
Names and Synonyms
- 2-(Bromomethyl)-1-Iodo-4-(Trifluoromethyl)Benzene Systematic Name
- Benzene, 2-(bromomethyl)-1-iodo-4-(trifluoromethyl)- Synonym
- 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene Synonym
- 5-(Trifluoromethyl)-2-iodobenzyl bromide Synonym
- 2-Iodo-5-trifluoromethylbenzyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.93 g/mol | CAS Common Chemistry |
| 364.93000000000006 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(I)C(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF3I/c9-4-5-3-6(8(10,11)12)1-2-7(5)13/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YEVQZPWSVWZAOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)-1-iodo-4-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 4.204900000000001 | RDKit |
| 4.2049 | RDKit | |
| 4.6 | chempirical lib | |
| Molar Refractivity | 56.792000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 363.85714492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 364.93 g/mol. Edit any field — others recompute live.
