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Molecule
(2-Fluorophenyl)[2-(Methylamino)-5-Nitrophenyl]Methanone
CAS: 735-06-8 · C14H11FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 735-06-8
- Molecular Formula
- C14H11FN2O3
- Molecular Mass
- 274.25 g/mol
Identifiers
CAS Registry Number
735-06-8
SMILES
CNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F
InChI Key
GVXPKRIRHDRCGY-UHFFFAOYSA-N
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
Names and Synonyms
- (2-Fluorophenyl)[2-(Methylamino)-5-Nitrophenyl]Methanone Synonym
- Methanone, (2-fluorophenyl)[2-(methylamino)-5-nitrophenyl]- Synonym
- Benzophenone, 2′-fluoro-2-(methylamino)-5-nitro- Synonym
- (2-Fluorophenyl)[2-(methylamino)-5-nitrophenyl]methanone Synonym
- 2′-Fluoro-2-methylamino-5-nitrobenzophenone Synonym
- 2-(Methylamino)-5-nitro-2′-fluorobenzophenone Synonym
- Ro 05-5114 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.25 g/mol | CAS Common Chemistry |
| 274.25100000000003 g/mol | RDKit | |
| 274.251 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 |
| 72.24 Ų | RDKit | |
| 67.4 Ų | chempirical lib | |
| LogP | 3.0066000000000015 | RDKit |
| 3.0066 | RDKit | |
| Molar Refractivity | 72.47560000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 274.07537043200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 274.25 g/mol. Edit any field — others recompute live.
