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Molecule
1-(4-Fluorophenyl)-1-Butanone
CAS: 582-83-2 · C10H11FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-83-2
- Molecular Formula
- C10H11FO
- Molecular Mass
- 166.19 g/mol
Identifiers
CAS Registry Number
582-83-2
SMILES
CCCC(=O)c1ccc(F)cc1
InChI Key
QHDXPJMOWRLLRV-UHFFFAOYSA-N
InChI
InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
Names and Synonyms
- 1-(4-Fluorophenyl)-1-Butanone Systematic Name
- 1-Butanone, 1-(4-fluorophenyl)- Synonym
- Butyrophenone, 4′-fluoro- Synonym
- 1-(4-Fluorophenyl)-1-butanone Synonym
- p-Fluorobutyrophenone Synonym
- 4′-Fluorobutyrophenone Synonym
- 1-(4-Fluorophenyl)butan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.19 g/mol | CAS Common Chemistry |
| 166.19499999999996 g/mol | RDKit | |
| 166.195 g/mol | RDKit | |
| Boiling Point | 230-232 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHDXPJMOWRLLRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-1-butanone | 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 | 2.8085000000000013 | RDKit |
| 2.8085 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 45.63850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 166.079393192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 166.19 g/mol. Edit any field — others recompute live.
