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Molecule
2-Chloro-1-(3,4-Difluorophenyl)Ethanone
CAS: 51336-95-9 · C8H5ClF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51336-95-9
- Molecular Formula
- C8H5ClF2O
- Molecular Mass
- 190.58 g/mol
Identifiers
CAS Registry Number
51336-95-9
SMILES
O=C(CCl)c1ccc(F)c(F)c1
InChI Key
VMEDAWUIKFAFJQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
Names and Synonyms
- 2-Chloro-1-(3,4-Difluorophenyl)Ethanone Systematic Name
- Ethanone, 2-chloro-1-(3,4-difluorophenyl)- Synonym
- 2-Chloro-1-(3,4-difluorophenyl)ethanone Synonym
- 2-Chloro-3′,4′-difluoroacetophenone Synonym
- 2-Chloro-1-(3,4-difluorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.58 g/mol | CAS Common Chemistry |
| 190.57599999999996 g/mol | RDKit | |
| 190.576 g/mol | RDKit | |
| 190.573 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(F)C(F)=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VMEDAWUIKFAFJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-32 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-Chloro-1-(3,4-difluorophenyl)ethanone | 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 | 2.3863000000000003 | RDKit |
| 2.3863 | RDKit | |
| 2.6 | chempirical lib | |
| Molar Refractivity | 41.40850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 189.9996989 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 190.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5ClF2O.
