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Molecule
1-(2-Fluoro-3-Hydroxy-6-Nitrophenyl)-2-Propanone
CAS: 649736-31-2 · C9H8FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 649736-31-2
- Molecular Formula
- C9H8FNO4
- Molecular Mass
- 213.16 g/mol
Identifiers
CAS Registry Number
649736-31-2
SMILES
CC(=O)Cc1c([N+](=O)[O-])ccc(O)c1F
InChI Key
IPRZVDNMKMONNN-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FNO4/c1-5(12)4-6-7(11(14)15)2-3-8(13)9(6)10/h2-3,13H,4H2,1H3
Names and Synonyms
- 1-(2-Fluoro-3-Hydroxy-6-Nitrophenyl)-2-Propanone Synonym
- 2-Propanone, 1-(2-fluoro-3-hydroxy-6-nitrophenyl)- Synonym
- 1-(2-Fluoro-3-hydroxy-6-nitrophenyl)-2-propanone Synonym
- 1-(2-Fluoro-3-hydroxy-6-nitrophenyl)propan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.16 g/mol | CAS Common Chemistry |
| 213.164 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CC1=C(F)C(O)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8FNO4/c1-5(12)4-6-7(11(14)15)2-3-8(13)9(6)10/h2-3,13H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPRZVDNMKMONNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Fluoro-3-hydroxy-6-nitrophenyl)-2-propanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| 75.6 Ų | chempirical lib | |
| LogP | 1.571 | RDKit |
| Molar Refractivity | 49.10420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 213.043735956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 213.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8FNO4.
