Back to Search
1-(2-Chloro-6-Fluoro-3-Methylphenyl)Ethanone
CAS: 261762-63-4 | C9H8ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261762-63-4
Molecular Formula:
C9H8ClFO
Molecular Mass:
186.61 g/mol
Names and Synonyms:
1-(2-Chloro-6-Fluoro-3-Methylphenyl)Ethanone
Ethanone, 1-(2-chloro-6-fluoro-3-methylphenyl)-
1-(2-Chloro-6-fluoro-3-methylphenyl)ethanone
2-Chloro-6-fluoro-3-methylacetophenone
1-(2-Chloro-6-fluoro-3-methylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(F)ccc(C)c1Cl
InChI:
InChI=1S/C9H8ClFO/c1-5-3-4-7(11)8(6(2)12)9(5)10/h3-4H,1-2H3
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 |
| 186.61299999999997 g/mol | RDKit | |
| 186.024770776 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(F)=CC=C(C1Cl)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClFO/c1-5-3-4-7(11)8(6(2)12)9(5)10/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNESTVGNBQZBHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Chloro-6-fluoro-3-methylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.990120000000002 | RDKit |
| Molar Refractivity | 46.15150000000002 | RDKit |
