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Molecule
4′-Fluoroacetophenone
CAS: 403-42-9 · C8H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 403-42-9
- Molecular Formula
- C8H7FO
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
403-42-9
SMILES
CC(=O)c1ccc(F)cc1
InChI Key
ZDPAWHACYDRYIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Names and Synonyms
- 4′-Fluoroacetophenone Synonym
- Ethanone, 1-(4-fluorophenyl)- Synonym
- Acetophenone, 4′-fluoro- Synonym
- 1-(4-Fluorophenyl)ethanone Synonym
- p-Fluoroacetophenone Synonym
- 4′-Fluoroacetophenone Synonym
- 1-Acetyl-4-fluorobenzene Synonym
- Methyl 4-fluorophenyl ketone Synonym
- 4-Acetylfluorobenzene Synonym
- 4-Fluorophenyl methyl ketone Synonym
- 1-(4-Fluorophenyl)ethan-1-one Synonym
- 4-Acetylphenyl fluoride Synonym
- NSC 30635 Synonym
- p-Fluorophenyl methyl ketone Synonym
- p-Fluorohypnone Synonym
- 4-Flouroacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.141 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.043 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDPAWHACYDRYIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -45 °C | CAS Common Chemistry |
| Name | 4′-Fluoroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.0282999999999998 | RDKit |
| 2.0283 | RDKit | |
| Molar Refractivity | 36.40450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 138.048093064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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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Quick conversion
MW = 138.14 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO.
