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Molecule
2′-Amino-4-Fluorobenzophenone
CAS: 3800-06-4 · C13H10FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3800-06-4
- Molecular Formula
- C13H10FNO
- Molecular Mass
- 215.23 g/mol
Identifiers
CAS Registry Number
3800-06-4
SMILES
Nc1ccccc1C(=O)c1ccc(F)cc1
InChI Key
FFFXIQFESQNINT-UHFFFAOYSA-N
InChI
InChI=1S/C13H10FNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2
Names and Synonyms
- 2′-Amino-4-Fluorobenzophenone Synonym
- Methanone, (2-aminophenyl)(4-fluorophenyl)- Synonym
- Benzophenone, 2-amino-4′-fluoro- Synonym
- (2-Aminophenyl)(4-fluorophenyl)methanone Synonym
- o-(p-Fluorobenzoyl)aniline Synonym
- 2-Amino-4′-fluorobenzophenone Synonym
- 2-Aminophenyl 4-fluorophenyl ketone Synonym
- 4′-Fluoro-2-aminobenzophenone Synonym
- 2′-Amino-4-fluorobenzophenone Synonym
- 2-(4-Fluorobenzoyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.23 g/mol | CAS Common Chemistry |
| 215.227 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C13H10FNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FFFXIQFESQNINT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 2′-Amino-4-fluorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 2.6389000000000005 | RDKit |
| 2.6389 | RDKit | |
| Molar Refractivity | 60.686900000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.07464216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 215.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10FNO.
