Back to Search
Pentafluorobenzyl Bromide
CAS: 1765-40-8 | C7H2BrF5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1765-40-8
Molecular Formula:
C7H2BrF5
Molecular Mass:
260.99 g/mol
Names and Synonyms:
Pentafluorobenzyl Bromide
Benzene, 1-(bromomethyl)-2,3,4,5,6-pentafluoro-
Toluene, α-bromo-2,3,4,5,6-pentafluoro-
Benzene, (bromomethyl)pentafluoro-
1-(Bromomethyl)-2,3,4,5,6-pentafluorobenzene
α-Bromo-2,3,4,5,6-pentafluorotoluene
Pentafluorobenzyl bromide
(Bromomethyl)pentafluorobenzene
(Pentafluorophenyl)methyl bromide
2,3,4,5,6-Pentafluorobenzyl bromide
1-(Bromomethyl)pentafluorobenzene
2,3,4,5,6-Pentafluoro-α-bromotoluene
NSC 96888
α-Bromo-pentafluorotoluene
2,3,4,5,6-Pentafluorophenylmethyl bromide
Identifiers:
SMILES:
Fc1c(F)c(F)c(CBr)c(F)c1F
InChI:
InChI=1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
Key Properties
Boiling Point
174.5 °C
CAS Common Chemistry
Melting Point
87-89 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.99 g/mol | CAS Common Chemistry |
| 260.98699999999997 g/mol | RDKit | |
| 259.92600326400003 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 | RDKit |
