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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
Names and Synonyms:
4′-Fluoroacetophenone
Ethanone, 1-(4-fluorophenyl)-
Acetophenone, 4′-fluoro-
1-(4-Fluorophenyl)ethanone
p-Fluoroacetophenone
4′-Fluoroacetophenone
1-Acetyl-4-fluorobenzene
Methyl 4-fluorophenyl ketone
4-Acetylfluorobenzene
4-Fluorophenyl methyl ketone
1-(4-Fluorophenyl)ethan-1-one
4-Acetylphenyl fluoride
NSC 30635
p-Fluorophenyl methyl ketone
p-Fluorohypnone
4-Flouroacetophenone
Identifiers:
SMILES:
CC(=O)c1ccc(F)cc1
InChI:
InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Key Properties
Boiling Point
196 °C
CAS Common Chemistry
Melting Point
-45 °C
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.141 g/mol | RDKit | |
| 138.048093064 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.043 g/cm3 @ Temp: 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 |
| Molar Refractivity | 36.40450000000001 | RDKit |
