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Molecule
4-Fluorobenzyl Bromide
CAS: 459-46-1 · C7H6BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-46-1
- Molecular Formula
- C7H6BrF
- Molecular Mass
- 189.03 g/mol
Identifiers
CAS Registry Number
459-46-1
SMILES
Fc1ccc(CBr)cc1
InChI Key
NVNPLEPBDPJYRZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
Names and Synonyms
- 4-Fluorobenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-4-fluoro- Synonym
- Toluene, α-bromo-p-fluoro- Synonym
- 1-(Bromomethyl)-4-fluorobenzene Synonym
- 4-Fluorobenzyl bromide Synonym
- p-Fluorobenzyl bromide Synonym
- α-Bromo-p-fluorotoluene Synonym
- α-Bromo-4-fluorotoluene Synonym
- 1-Fluoro-4-(bromomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.03 g/mol | CAS Common Chemistry |
| 189.02700000000002 g/mol | RDKit | |
| 189.027 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NVNPLEPBDPJYRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.720600000000001 | RDKit |
| 2.7206 | RDKit | |
| 2.71 | chempirical lib | |
| Molar Refractivity | 39.03100000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.963690512 g/mol | RDKit |
| Boiling Point | 85 °C @ 16 Torr | CAS Common Chemistry |
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 = 189.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrF.
