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2-Fluoro-1-Phenylethanone
CAS: 450-95-3 | C8H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
450-95-3
Molecular Formula:
C8H7FO
Molecular Weight:
138.14099999999996 g/mol
Names and Synonyms:
2-Fluoro-1-Phenylethanone
2-Fluoro-1-phenylethan-1-one
Monofluoromethyl phenyl ketone
ω-Fluoroacetophenone
Phenacyl fluoride
α-Fluoroacetophenone
2-Fluoroacetophenone
2-Fluoro-1-phenylethanone
Acetophenone, 2-fluoro-
Ethanone, 2-fluoro-1-phenyl-
Identifiers:
SMILES:
O=C(CF)c1ccccc1
InChI:
InChI=1S/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.14 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 80-85 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)CF None | Legacy Database |
| cas-density | 1.154 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7FO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YOMBUJAFGMOIGS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 29 °C None | Legacy Database |
| cas-name | 2-Fluoro-1-phenylethanone None | Legacy Database |
| LogP | 1.8388 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.14099999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.048093064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.74750000000001 | RDKit |
