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Molecule
1-(2-Chloroethyl)-4-Fluorobenzene
CAS: 332-43-4 · C8H8ClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 332-43-4
- Molecular Formula
- C8H8ClF
- Molecular Mass
- 158.60 g/mol
Identifiers
CAS Registry Number
332-43-4
SMILES
Fc1ccc(CCCl)cc1
InChI Key
LPUURRVXQCVXCX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
Names and Synonyms
- 1-(2-Chloroethyl)-4-Fluorobenzene Systematic Name
- Benzene, 1-(2-chloroethyl)-4-fluoro- Synonym
- 1-(2-Chloroethyl)-4-fluorobenzene Synonym
- 4-Fluorophenethyl chloride Synonym
- p-Fluorophenethyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.60 g/mol | CAS Common Chemistry |
| 158.603 g/mol | RDKit | |
| 158.6 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClF/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LPUURRVXQCVXCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Chloroethyl)-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.607 | RDKit |
| Molar Refractivity | 40.82400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 158.029856156 g/mol | RDKit |
| Boiling Point | 80 °C @ 30 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 = 158.60 g/mol. Edit any field — others recompute live.
