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2-Chloro-1-(4-Fluorophenyl)-1-Propanone
CAS: 81112-09-6 | C9H8ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81112-09-6
Molecular Formula:
C9H8ClFO
Molecular Mass:
186.61 g/mol
Names and Synonyms:
2-Chloro-1-(4-Fluorophenyl)-1-Propanone
1-Propanone, 2-chloro-1-(4-fluorophenyl)-
2-Chloro-1-(4-fluorophenyl)-1-propanone
2-Chloro-p-fluoropropiophenone
Identifiers:
SMILES:
CC(Cl)C(=O)c1ccc(F)cc1
InChI:
InChI=1S/C9H8ClFO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
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 | 186.61 g/mol | CAS Common Chemistry |
| 186.613 g/mol | RDKit | |
| 186.024770776 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClFO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGQLOTJUTCKLOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1-(4-fluorophenyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.635700000000001 | RDKit |
| Molar Refractivity | 46.045500000000025 | RDKit |
