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Molecule
(2-Amino-5-Bromophenyl)(2-Fluorophenyl)Methanone
CAS: 1479-58-9 · C13H9BrFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1479-58-9
- Molecular Formula
- C13H9BrFNO
- Molecular Mass
- 294.12 g/mol
Identifiers
CAS Registry Number
1479-58-9
SMILES
Nc1ccc(Br)cc1C(=O)c1ccccc1F
InChI Key
XCOKDXNGCQXFCV-UHFFFAOYSA-N
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
Names and Synonyms
- (2-Amino-5-Bromophenyl)(2-Fluorophenyl)Methanone Common Name
- Methanone, (2-amino-5-bromophenyl)(2-fluorophenyl)- Synonym
- Benzophenone, 2-amino-5-bromo-2′-fluoro- Synonym
- (2-Amino-5-bromophenyl)(2-fluorophenyl)methanone Synonym
- 2-Amino-5-bromo-2′-fluorobenzophenone Synonym
- 2-Amino-2′-fluoro-5-bromobenzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.12 g/mol | CAS Common Chemistry |
| 294.12300000000005 g/mol | RDKit | |
| 294.123 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 |
| 3.4014 | RDKit | |
| Molar Refractivity | 68.38690000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 292.98515422800006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 294.12 g/mol. Edit any field — others recompute live.
