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Molecule
2-Fluoro-1-Phenylethanone
CAS: 450-95-3 · C8H7FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 450-95-3
- Molecular Formula
- C8H7FO
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
450-95-3
SMILES
O=C(CF)c1ccccc1
InChI Key
YOMBUJAFGMOIGS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- 2-Fluoro-1-Phenylethanone Systematic Name
- Ethanone, 2-fluoro-1-phenyl- Synonym
- Acetophenone, 2-fluoro- Synonym
- 2-Fluoro-1-phenylethanone Synonym
- 2-Fluoroacetophenone Synonym
- α-Fluoroacetophenone Synonym
- Phenacyl fluoride Synonym
- ω-Fluoroacetophenone Synonym
- Monofluoromethyl phenyl ketone Synonym
- 2-Fluoro-1-phenylethan-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 | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.154 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CF | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YOMBUJAFGMOIGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 2-Fluoro-1-phenylethanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8388 | RDKit |
| 1.75 | chempirical lib | |
| Molar Refractivity | 36.74750000000001 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 |
| Boiling Point | 80-85 °C @ 16 Torr | CAS Common Chemistry |
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; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO.
