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Molecule
1,3-Dibromo-5-Fluoro-2-Iodobenzene
CAS: 62720-29-0 · C6H2Br2FI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62720-29-0
- Molecular Formula
- C6H2Br2FI
- Molecular Mass
- 379.79 g/mol
Identifiers
CAS Registry Number
62720-29-0
SMILES
Fc1cc(Br)c(I)c(Br)c1
InChI Key
LIWKANDEJFABTQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br2FI/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
Names and Synonyms
- 1,3-Dibromo-5-Fluoro-2-Iodobenzene Synonym
- Benzene, 1,3-dibromo-5-fluoro-2-iodo- Synonym
- 1,3-Dibromo-5-fluoro-2-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.79 g/mol | CAS Common Chemistry |
| 379.792 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(I)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Br2FI/c7-4-1-3(9)2-5(8)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=LIWKANDEJFABTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dibromo-5-fluoro-2-iodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.9553000000000003 | RDKit |
| 3.9553 | RDKit | |
| 4.0 | chempirical lib | |
| Molar Refractivity | 54.517 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 377.755200484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 379.79 g/mol. Edit any field — others recompute live.
