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Molecule
(2-Chlorophenyl)(4-Fluorophenyl)Methanone
CAS: 1806-23-1 · C13H8ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1806-23-1
- Molecular Formula
- C13H8ClFO
- Molecular Mass
- 234.66 g/mol
Identifiers
CAS Registry Number
1806-23-1
SMILES
O=C(c1ccc(F)cc1)c1ccccc1Cl
InChI Key
DODIKYQYCCFWRZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClFO/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8H
Names and Synonyms
- (2-Chlorophenyl)(4-Fluorophenyl)Methanone Synonym
- Methanone, (2-chlorophenyl)(4-fluorophenyl)- Synonym
- Benzophenone, 2-chloro-4′-fluoro- Synonym
- (2-Chlorophenyl)(4-fluorophenyl)methanone Synonym
- 2-Chloro-4′-fluorobenzophenone Synonym
- 2-Chlorophenyl 4-fluorophenyl ketone Synonym
- NSC 141026 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.66 g/mol | CAS Common Chemistry |
| 234.657 g/mol | RDKit | |
| 234.654 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClFO/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=DODIKYQYCCFWRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-59 °C | CAS Common Chemistry |
| Name | (2-Chlorophenyl)(4-fluorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.7101000000000015 | RDKit |
| 3.7101 | RDKit | |
| Molar Refractivity | 61.28450000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.024770776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 234.66 g/mol. Edit any field — others recompute live.
