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(2-Fluorophenyl)[2-(Methylamino)-5-Nitrophenyl]Methanone
CAS: 735-06-8 | C14H11FN2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
735-06-8
Molecular Formula:
C14H11FN2O3
Molecular Mass:
274.25 g/mol
Names and Synonyms:
(2-Fluorophenyl)[2-(Methylamino)-5-Nitrophenyl]Methanone
Methanone, (2-fluorophenyl)[2-(methylamino)-5-nitrophenyl]-
Benzophenone, 2′-fluoro-2-(methylamino)-5-nitro-
(2-Fluorophenyl)[2-(methylamino)-5-nitrophenyl]methanone
2′-Fluoro-2-methylamino-5-nitrobenzophenone
2-(Methylamino)-5-nitro-2′-fluorobenzophenone
Ro 05-5114
Identifiers:
SMILES:
CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F
InChI:
InChI=1S/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3
Key Properties
Melting Point
186-187 °C @ Solvent: Dichloromethane, Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 274.25 g/mol | CAS Common Chemistry |
| 274.25100000000003 g/mol | RDKit | |
| 274.07537043200006 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1F)C2=CC(=CC=C2NC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H11FN2O3/c1-16-13-7-6-9(17(19)20)8-11(13)14(18)10-4-2-3-5-12(10)15/h2-8,16H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVXPKRIRHDRCGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C @ Solvent: Dichloromethane, Diethyl ether | CAS Common Chemistry |
| Name | (2-Fluorophenyl)[2-(methylamino)-5-nitrophenyl]methanone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.24000000000001 Ų | RDKit |
| LogP | 3.0066000000000015 | RDKit |
| Molar Refractivity | 72.47560000000001 | RDKit |
