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(2-Amino-5-Bromophenyl)(2-Fluorophenyl)Methanone
CAS: 1479-58-9 | C13H9BrFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1479-58-9
Molecular Formula:
C13H9BrFNO
Molecular Mass:
294.12 g/mol
Names and Synonyms:
(2-Amino-5-Bromophenyl)(2-Fluorophenyl)Methanone
Methanone, (2-amino-5-bromophenyl)(2-fluorophenyl)-
Benzophenone, 2-amino-5-bromo-2′-fluoro-
(2-Amino-5-bromophenyl)(2-fluorophenyl)methanone
2-Amino-5-bromo-2′-fluorobenzophenone
2-Amino-2′-fluoro-5-bromobenzophenone
Identifiers:
SMILES:
Nc1ccc(Br)cc1C(=O)c1ccccc1F
InChI:
InChI=1S/C13H9BrFNO/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
101-102 °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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 294.12 g/mol | CAS Common Chemistry |
| 294.12300000000005 g/mol | RDKit | |
| 292.98515422800006 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1F)C2=CC(Br)=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H9BrFNO/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=XCOKDXNGCQXFCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | (2-Amino-5-bromophenyl)(2-fluorophenyl)methanone | 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 | 3.4014000000000006 | RDKit |
| Molar Refractivity | 68.38690000000001 | RDKit |
