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5-Fluoro-2-Nitrophenol
CAS: 446-36-6 | C6H4FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
446-36-6
Molecular Formula:
C6H4FNO3
Molecular Mass:
157.10 g/mol
Names and Synonyms:
5-Fluoro-2-Nitrophenol
Phenol, 5-fluoro-2-nitro-
5-Fluoro-2-nitrophenol
3-Fluoro-6-nitrophenol
2-Nitro-5-fluorophenol
4-Fluoro-2-hydroxynitrobenzene
NSC 10284
4-Fluoro-2-hydroxy-1-nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(F)cc1O
InChI:
InChI=1S/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
Key Properties
Melting Point
36 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 157.10 g/mol | CAS Common Chemistry |
| 157.1 g/mol | RDKit | |
| 157.017521208 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 |
| LogP | 1.4395 | RDKit |
| Molar Refractivity | 34.71920000000001 | RDKit |
