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Molecule
Bromopentafluorobenzene
CAS: 344-04-7 · C6BrF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 344-04-7
- Molecular Formula
- C6BrF5
- Molecular Mass
- 246.96 g/mol
Identifiers
CAS Registry Number
344-04-7
SMILES
Fc1c(F)c(F)c(Br)c(F)c1F
InChI Key
XEKTVXADUPBFOA-UHFFFAOYSA-N
InChI
InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Bromopentafluorobenzene Synonym
- Benzene, 1-bromo-2,3,4,5,6-pentafluoro- Synonym
- Benzene, bromopentafluoro- Synonym
- 1-Bromo-2,3,4,5,6-pentafluorobenzene Synonym
- Bromoperfluorobenzene Synonym
- Bromopentafluorobenzene Synonym
- Pentafluorobromobenzene Synonym
- Pentafluorophenyl bromide Synonym
- NSC 21630 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.96 g/mol | CAS Common Chemistry |
| 246.95999999999998 g/mol | RDKit | |
| Density | 1.95 g/cm³ | CAS Common Chemistry |
| 1.9503 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromopentafluorobenzene | CAS Common Chemistry |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(Br)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=XEKTVXADUPBFOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31 °C | CAS Common Chemistry |
| Name | Bromopentafluorobenzene | 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 | 3.1446 | RDKit |
| Molar Refractivity | 33.932 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.9103532 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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| 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 = 246.96 g/mol; density = 1.950 g/mL. Edit any field — others recompute live.
