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(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
Names and Synonyms:
(2-Chlorophenyl)(4-Fluorophenyl)Methanone
Methanone, (2-chlorophenyl)(4-fluorophenyl)-
Benzophenone, 2-chloro-4′-fluoro-
(2-Chlorophenyl)(4-fluorophenyl)methanone
2-Chloro-4′-fluorobenzophenone
2-Chlorophenyl 4-fluorophenyl ketone
NSC 141026
Identifiers:
SMILES:
O=C(c1ccc(F)cc1)c1ccccc1Cl
InChI:
InChI=1S/C13H8ClFO/c14-12-4-2-1-3-11(12)13(16)9-5-7-10(15)8-6-9/h1-8H
Key Properties
Melting Point
58-59 °C
CAS Common Chemistry
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 | 234.66 g/mol | CAS Common Chemistry |
| 234.657 g/mol | RDKit | |
| 234.024770776 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 61.28450000000002 | RDKit |
