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Molecule
Pentafluorobenzyl Bromide
CAS: 1765-40-8 · C7H2BrF5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1765-40-8
- Molecular Formula
- C7H2BrF5
- Molecular Mass
- 260.99 g/mol
Identifiers
CAS Registry Number
1765-40-8
SMILES
Fc1c(F)c(F)c(CBr)c(F)c1F
InChI Key
XDEPVFFKOVDUNO-UHFFFAOYSA-N
InChI
InChI=1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
Names and Synonyms
- Pentafluorobenzyl Bromide Common Name
- Benzene, 1-(bromomethyl)-2,3,4,5,6-pentafluoro- Synonym
- Toluene, α-bromo-2,3,4,5,6-pentafluoro- Synonym
- Benzene, (bromomethyl)pentafluoro- Synonym
- 1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzene Synonym
- α-Bromo-2,3,4,5,6-pentafluorotoluene Synonym
- Pentafluorobenzyl bromide Synonym
- (Bromomethyl)pentafluorobenzene Synonym
- (Pentafluorophenyl)methyl bromide Synonym
- 2,3,4,5,6-Pentafluorobenzyl bromide Synonym
- 1-(Bromomethyl)pentafluorobenzene Synonym
- 2,3,4,5,6-Pentafluoro-α-bromotoluene Synonym
- NSC 96888 Synonym
- α-Bromo-pentafluorotoluene Synonym
- 2,3,4,5,6-Pentafluorophenylmethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.99 g/mol | CAS Common Chemistry |
| 260.98699999999997 g/mol | RDKit | |
| 260.987 g/mol | RDKit | |
| Boiling Point | 174.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(=C(F)C1F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XDEPVFFKOVDUNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Pentafluorobenzyl bromide | 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 | 3.277 | RDKit |
| Molar Refractivity | 38.863 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 259.92600326400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 260.99 g/mol. Edit any field — others recompute live.
