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Molecule
1-Bromo-1,1,2,2-Tetrafluoro-2-Iodoethane
CAS: 421-70-5 · C2BrF4I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 421-70-5
- Molecular Formula
- C2BrF4I
- Molecular Mass
- 306.82 g/mol
Identifiers
CAS Registry Number
421-70-5
SMILES
FC(F)(Br)C(F)(F)I
InChI Key
ZYNPYKGTNSXKPI-UHFFFAOYSA-N
InChI
InChI=1S/C2BrF4I/c3-1(4,5)2(6,7)8
Names and Synonyms
- 1-Bromo-1,1,2,2-Tetrafluoro-2-Iodoethane Systematic Name
- Ethane, 1-bromo-1,1,2,2-tetrafluoro-2-iodo- Synonym
- 1-Bromo-1,1,2,2-tetrafluoro-2-iodoethane Synonym
- 2-Iodo-1-bromotetrafluoroethane Synonym
- 1-Bromotetrafluoro-2-iodoethane Synonym
- 1-Bromo-2-iodotetrafluoroethane Synonym
- 1-Iodo-2-bromotetrafluoroethane Synonym
- 1-Bromo-2-iodo-1,1,2,2-tetrafluoroethane Synonym
- 1-Bromo-2-iodoperfluoroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.82 g/mol | CAS Common Chemistry |
| 306.822 g/mol | RDKit | |
| Boiling Point | 80.5-81.0 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(Br)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C2BrF4I/c3-1(4,5)2(6,7)8 | CAS Common Chemistry |
| InChI Key | InChIKey=ZYNPYKGTNSXKPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-1,1,2,2-tetrafluoro-2-iodoethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0019 | RDKit |
| Molar Refractivity | 32.840999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 305.81642297999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 306.82 g/mol. Edit any field — others recompute live.
