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3-Fluorobenzyl Bromide
CAS: 456-41-7 | C7H6BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-41-7
Molecular Formula:
C7H6BrF
Molecular Mass:
189.03 g/mol
Names and Synonyms:
3-Fluorobenzyl Bromide
Benzene, 1-(bromomethyl)-3-fluoro-
Toluene, α-bromo-m-fluoro-
1-(Bromomethyl)-3-fluorobenzene
m-Fluorobenzyl bromide
3-Fluorobenzyl bromide
NSC 91494
(3-Fluorophenyl)methyl bromide
3-(Bromomethyl)fluorobenzene
α-Bromo-3-fluorotoluene
m-Fluorobenzyl bromide
1-Fluoro-3-(bromomethyl)benzene
Identifiers:
SMILES:
Fc1cccc(CBr)c1
InChI:
InChI=1S/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
Key Properties
Boiling Point
77 °C @ Press: 12 Torr
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 | 189.03 g/mol | CAS Common Chemistry |
| 189.027 g/mol | RDKit | |
| 187.963690512 g/mol | RDKit | |
| Boiling Point | 77 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SCBZBMXPJYMXRC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
| Molar Refractivity | 39.03100000000001 | RDKit |
