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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 Mass:
144.58 g/mol
Names and Synonyms:
3-Fluorobenzyl Chloride
Benzene, 1-(chloromethyl)-3-fluoro-
Toluene, α-chloro-m-fluoro-
1-(Chloromethyl)-3-fluorobenzene
m-Fluorobenzyl chloride
3-Fluorobenzyl chloride
α-Chloro-3-fluorotoluene
α-Chloro-m-fluorotoluene
3-Fluorophenylmethyl chloride
NSC 60720
Identifiers:
SMILES:
Fc1cccc(CCl)c1
InChI:
InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
Key Properties
Boiling Point
67-68 °C
CAS Common Chemistry
Melting Point
34.5-36 °C
CAS Common Chemistry
Density
1.21 g/cm³
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 | 144.58 g/mol | CAS Common Chemistry |
| 144.57600000000002 g/mol | RDKit | |
| 144.014206092 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2135 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 67-68 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClF/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XBDXMDVEZLOGMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5-36 °C | CAS Common Chemistry |
| Name | 3-Fluorobenzyl chloride | 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 | 2.5645000000000007 | RDKit |
| Molar Refractivity | 35.95700000000001 | RDKit |
