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Molecule
3′-Fluoroacetophenone
CAS: 455-36-7 · C8H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 455-36-7
- Molecular Formula
- C8H7FO
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
455-36-7
SMILES
CC(=O)c1cccc(F)c1
InChI Key
HCEKGPAHZCYRBZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
Names and Synonyms
- 3′-Fluoroacetophenone Systematic Name
- Ethanone, 1-(3-fluorophenyl)- Synonym
- Acetophenone, 3′-fluoro- Synonym
- 1-(3-Fluorophenyl)ethanone Synonym
- m-Fluoroacetophenone Synonym
- 3′-Fluoroacetophenone Synonym
- 1-Acetyl-3-fluorobenzene Synonym
- m-Fluorophenyl methyl ketone Synonym
- 3-Fluorophenyl methyl ketone Synonym
- NSC 88301 Synonym
- 3-Acetyl-1-fluorobenzene Synonym
- Methyl 3-fluorophenyl ketone Synonym
- 1-(3-Fluorophenyl)ethan-1-one 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 | |
| Boiling Point | 81 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=C(F)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HCEKGPAHZCYRBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3′-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
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 138.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO.
