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1-(4-Fluorophenyl)-1-Butanone
CAS: 582-83-2 | C10H11FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
582-83-2
Molecular Formula:
C10H11FO
Molecular Mass:
166.19 g/mol
Names and Synonyms:
1-(4-Fluorophenyl)-1-Butanone
1-Butanone, 1-(4-fluorophenyl)-
Butyrophenone, 4′-fluoro-
1-(4-Fluorophenyl)-1-butanone
p-Fluorobutyrophenone
4′-Fluorobutyrophenone
1-(4-Fluorophenyl)butan-1-one
Identifiers:
SMILES:
CCCC(=O)c1ccc(F)cc1
InChI:
InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3
Key Properties
Boiling Point
230-232 °C
CAS Common Chemistry
Melting Point
39 °C
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 | 166.19 g/mol | CAS Common Chemistry |
| 166.19499999999996 g/mol | RDKit | |
| 166.079393192 g/mol | RDKit | |
| Boiling Point | 230-232 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H11FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHDXPJMOWRLLRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 1-(4-Fluorophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.8085000000000013 | RDKit |
| Molar Refractivity | 45.63850000000003 | RDKit |
