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3-Fluorobenzyl Chloride
CAS: 456-42-8 | C7H6ClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-42-8
Molecular Formula:
C7H6ClF
Molecular Weight:
144.57600000000002 g/mol
Names and Synonyms:
3-Fluorobenzyl Chloride
NSC 60720
3-Fluorophenylmethyl chloride
α-Chloro-m-fluorotoluene
α-Chloro-3-fluorotoluene
3-Fluorobenzyl chloride
m-Fluorobenzyl chloride
1-(Chloromethyl)-3-fluorobenzene
Toluene, α-chloro-m-fluoro-
Benzene, 1-(chloromethyl)-3-fluoro-
Identifiers:
SMILES:
Fc1cccc(CCl)c1
InChI:
InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.57600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.014206092 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.5645000000000007 | RDKit |
| molecular_mass | 144.58 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| cas-boiling-point | 67-68 °C None | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(=C1)CCl None | Legacy Database |
| cas-density | 1.2135 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XBDXMDVEZLOGMC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 34.5-36 °C None | Legacy Database |
| cas-name | 3-Fluorobenzyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.95700000000001 | RDKit |
