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Molecule
2-Chloro-4′-Fluoroacetophenone
CAS: 456-04-2 · C8H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 456-04-2
- Molecular Formula
- C8H6ClFO
- Molecular Mass
- 172.59 g/mol
Identifiers
CAS Registry Number
456-04-2
SMILES
O=C(CCl)c1ccc(F)cc1
InChI Key
UJZWJOQRSMOFMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Names and Synonyms
- 2-Chloro-4′-Fluoroacetophenone Systematic Name
- Ethanone, 2-chloro-1-(4-fluorophenyl)- Synonym
- Acetophenone, 2-chloro-4′-fluoro- Synonym
- 2-Chloro-1-(4-fluorophenyl)ethanone Synonym
- p-Fluorophenacyl chloride Synonym
- 2-Chloro-1-(4-fluorophenyl)-1-ethanone Synonym
- 4-Fluorophenacyl chloride Synonym
- α-Chloro-p-fluoroacetophenone Synonym
- 2-Chloro-4′-fluoroacetophenone Synonym
- 4′-Fluoro-2-chloroacetophenone Synonym
- 2-Chloro-1-(4′-fluorophenyl)ethanone Synonym
- 2′-Chloro-4-fluoroacetophenone Synonym
- Chloromethyl 4-fluorophenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.59 g/mol | CAS Common Chemistry |
| 172.58599999999998 g/mol | RDKit | |
| 172.586 g/mol | RDKit | |
| 172.583 g/mol | chempirical lib | |
| Boiling Point | 137 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJZWJOQRSMOFMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 2-Chloro-4′-fluoroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2472000000000003 | RDKit |
| 2.2472 | RDKit | |
| 2.31 | chempirical lib | |
| Molar Refractivity | 41.45050000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 172.009120712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 172.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClFO.
