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2-Amino-5-Chloro-2′-Fluorobenzophenone
CAS: 784-38-3 | C13H9ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
784-38-3
Molecular Formula:
C13H9ClFNO
Molecular Mass:
249.67 g/mol
Names and Synonyms:
2-Amino-5-Chloro-2′-Fluorobenzophenone
Methanone, (2-amino-5-chlorophenyl)(2-fluorophenyl)-
Benzophenone, 2-amino-5-chloro-2′-fluoro-
(2-Amino-5-chlorophenyl)(2-fluorophenyl)methanone
2-Amino-5-chloro-2′-fluorobenzophenone
Identifiers:
SMILES:
Nc1ccc(Cl)cc1C(=O)c1ccccc1F
InChI:
InChI=1S/C13H9ClFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
Key Properties
Melting Point
94-95 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.67 g/mol | CAS Common Chemistry |
| 249.672 g/mol | RDKit | |
| 249.035669808 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1F)C2=CC(Cl)=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H9ClFNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTGMXPIQRQSORU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-5-chloro-2′-fluorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 3.292300000000001 | RDKit |
| Molar Refractivity | 65.69690000000001 | RDKit |
