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Molecule
1-(3-Chloro-5-Fluorophenyl)Ethanone
CAS: 842140-52-7 · C8H6ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 842140-52-7
- Molecular Formula
- C8H6ClFO
- Molecular Mass
- 172.59 g/mol
Identifiers
CAS Registry Number
842140-52-7
SMILES
CC(=O)c1cc(F)cc(Cl)c1
InChI Key
BVKHCVHYQNGCSC-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClFO/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3
Names and Synonyms
- 1-(3-Chloro-5-Fluorophenyl)Ethanone Systematic Name
- Ethanone, 1-(3-chloro-5-fluorophenyl)- Synonym
- 1-(3-Chloro-5-fluorophenyl)ethanone Synonym
- 3-Chloro-5-fluoroacetophenone Synonym
- 1-(3-Chloro-5-fluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.59 g/mol | CAS Common Chemistry |
| 172.58599999999998 g/mol | RDKit | |
| 172.586 g/mol | RDKit | |
| 172.583 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(F)C=C(Cl)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO/c1-5(11)6-2-7(9)4-8(10)3-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVKHCVHYQNGCSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Chloro-5-fluorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.681700000000001 | RDKit |
| 2.6817 | RDKit | |
| Molar Refractivity | 41.41450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 172.009120712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 172.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClFO.
