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Molecule
1,2-Dibromo-1,1,2,3,3,3-Hexafluoropropane
CAS: 661-95-0 · C3Br2F6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 661-95-0
- Molecular Formula
- C3Br2F6
- Molecular Mass
- 309.83 g/mol
Identifiers
CAS Registry Number
661-95-0
SMILES
FC(F)(F)C(F)(Br)C(F)(F)Br
InChI Key
KTULQNFKNLFOHL-UHFFFAOYSA-N
InChI
InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11
Names and Synonyms
- 1,2-Dibromo-1,1,2,3,3,3-Hexafluoropropane Synonym
- Propane, 1,2-dibromo-1,1,2,3,3,3-hexafluoro- Synonym
- Propane, 1,2-dibromohexafluoro- Synonym
- 1,2-Dibromo-1,1,2,3,3,3-hexafluoropropane Synonym
- 1,2-Dibromohexafluoropropane Synonym
- 1,2-Dibromoperfluoropropane Synonym
- R 216B2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.83 g/mol | CAS Common Chemistry |
| 309.82899999999995 g/mol | RDKit | |
| 309.829 g/mol | RDKit | |
| Density | 2.17 g/cm³ | CAS Common Chemistry |
| 2.1693 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 72-73 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(Br)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C3Br2F6/c4-1(6,2(5,7)8)3(9,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=KTULQNFKNLFOHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-1,1,2,3,3,3-hexafluoropropane | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.5971 | RDKit |
| Molar Refractivity | 32.695 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 307.82709352 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
160
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20
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.
External Resources
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MW = 309.83 g/mol; density = 2.170 g/mL. Edit any field — others recompute live.
