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Molecule
5-Fluoro-2-Nitrophenol
CAS: 446-36-6 · C6H4FNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446-36-6
- Molecular Formula
- C6H4FNO3
- Molecular Mass
- 157.10 g/mol
Identifiers
CAS Registry Number
446-36-6
SMILES
O=[N+]([O-])c1ccc(F)cc1O
InChI Key
QQURWFRNETXFTN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
Names and Synonyms
- 5-Fluoro-2-Nitrophenol Systematic Name
- Phenol, 5-fluoro-2-nitro- Synonym
- 5-Fluoro-2-nitrophenol Synonym
- 3-Fluoro-6-nitrophenol Synonym
- 2-Nitro-5-fluorophenol Synonym
- 4-Fluoro-2-hydroxynitrobenzene Synonym
- NSC 10284 Synonym
- 4-Fluoro-2-hydroxy-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.10 g/mol | CAS Common Chemistry |
| 157.1 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(F)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=QQURWFRNETXFTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36 °C | CAS Common Chemistry |
| Name | 5-Fluoro-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.4395 | RDKit |
| Molar Refractivity | 34.71920000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.017521208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 157.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4FNO3.
