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Molecule
2′-Fluoroacetophenone
CAS: 445-27-2 · C8H7FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 445-27-2
- Molecular Formula
- C8H7FO
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
445-27-2
SMILES
CC(=O)c1ccccc1F
InChI Key
QMATYTFXDIWACW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3
Names and Synonyms
- 2′-Fluoroacetophenone Systematic Name
- Ethanone, 1-(2-fluorophenyl)- Synonym
- Acetophenone, 2′-fluoro- Synonym
- 1-(2-Fluorophenyl)ethanone Synonym
- o-Fluoroacetophenone Synonym
- 2′-Fluoroacetophenone Synonym
- 2-Fluorophenyl methyl ketone Synonym
- NSC 88297 Synonym
- Methyl 2-fluorophenyl ketone Synonym
- 1-(2-Fluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.14099999999996 g/mol | RDKit | |
| 138.141 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QMATYTFXDIWACW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2′-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
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
