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(2-Amino-5-Nitrophenyl)(2-Fluorophenyl)Methanone
CAS: 344-80-9 | C13H9FN2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
344-80-9
Molecular Formula:
C13H9FN2O3
Molecular Mass:
260.22 g/mol
Names and Synonyms:
(2-Amino-5-Nitrophenyl)(2-Fluorophenyl)Methanone
Methanone, (2-amino-5-nitrophenyl)(2-fluorophenyl)-
Benzophenone, 2-amino-2′-fluoro-5-nitro-
(2-Amino-5-nitrophenyl)(2-fluorophenyl)methanone
2-Amino-2′-fluoro-5-nitrobenzophenone
2-Amino-5-nitro-2′-fluorobenzophenone
Identifiers:
SMILES:
Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1F
InChI:
InChI=1S/C13H9FN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2
Key Properties
Melting Point
161-163 °C
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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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 |
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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 | 260.22 g/mol | CAS Common Chemistry |
| 260.224 g/mol | RDKit | |
| 260.059720368 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1F)C2=CC(=CC=C2N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H9FN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTEHQPVGEHUXHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | (2-Amino-5-nitrophenyl)(2-fluorophenyl)methanone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.22999999999999 Ų | RDKit |
| LogP | 2.5471000000000013 | RDKit |
| Molar Refractivity | 67.34130000000002 | RDKit |
