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Molecule
2′,4′-Dichloro-5′-Fluoroacetophenone
CAS: 704-10-9 · C8H5Cl2FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 704-10-9
- Molecular Formula
- C8H5Cl2FO
- Molecular Mass
- 207.03 g/mol
Identifiers
CAS Registry Number
704-10-9
SMILES
CC(=O)c1cc(F)c(Cl)cc1Cl
InChI Key
FAKJFAMIABOKBW-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3
Names and Synonyms
- 2′,4′-Dichloro-5′-Fluoroacetophenone Systematic Name
- Ethanone, 1-(2,4-dichloro-5-fluorophenyl)- Synonym
- Acetophenone, 2′,4′-dichloro-5′-fluoro- Synonym
- 1-(2,4-Dichloro-5-fluorophenyl)ethanone Synonym
- 2′,4′-Dichloro-5′-fluoroacetophenone Synonym
- 1-(2,4-Dichloro-5-fluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.03 g/mol | CAS Common Chemistry |
| 207.031 g/mol | RDKit | |
| 207.025 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(F)=C(Cl)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAKJFAMIABOKBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35-36 °C | CAS Common Chemistry |
| Name | 2′,4′-Dichloro-5′-fluoroacetophenone | 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 | 3.3351000000000006 | RDKit |
| 3.3351 | RDKit | |
| Molar Refractivity | 46.424500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 205.97014836 g/mol | RDKit |
| Boiling Point | 112-115 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 207.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5Cl2FO.
