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Molecule
3-Chloro-4′-Fluoropropiophenone
CAS: 347-93-3 · C9H8ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 347-93-3
- Molecular Formula
- C9H8ClFO
- Molecular Mass
- 186.61 g/mol
Identifiers
CAS Registry Number
347-93-3
SMILES
O=C(CCCl)c1ccc(F)cc1
InChI Key
AAHQPLJUSLMHHR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
Names and Synonyms
- 3-Chloro-4′-Fluoropropiophenone Synonym
- 1-Propanone, 3-chloro-1-(4-fluorophenyl)- Synonym
- Propiophenone, 3-chloro-4′-fluoro- Synonym
- 3-Chloro-1-(4-fluorophenyl)-1-propanone Synonym
- 2-Chloroethyl p-fluorophenyl ketone Synonym
- 3-Chloro-4′-fluoropropiophenone Synonym
- 2-(p-Fluorobenzoyl)ethyl chloride Synonym
- β-Chloro-4′-fluoropropiophenone Synonym
- 1-(3-Chloropropanoyl)-4-fluorobenzene Synonym
- 2-Chloroethyl 4-fluorophenyl ketone Synonym
- NSC 36072 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.61 g/mol | CAS Common Chemistry |
| 186.613 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AAHQPLJUSLMHHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 3-Chloro-4′-fluoropropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6373000000000006 | RDKit |
| 2.6373 | RDKit | |
| 2.7 | chempirical lib | |
| Molar Refractivity | 46.067500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 186.024770776 g/mol | RDKit |
| Boiling Point | 100-103 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 186.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClFO.
