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2,4-Difluoro-6-Nitrophenol
CAS: 364-31-8 | C6H3F2NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
364-31-8
Molecular Formula:
C6H3F2NO3
Molecular Mass:
175.09 g/mol
Names and Synonyms:
2,4-Difluoro-6-Nitrophenol
Phenol, 2,4-difluoro-6-nitro-
2,4-Difluoro-6-nitrophenol
NSC 10261
Identifiers:
SMILES:
O=[N+]([O-])c1cc(F)cc(F)c1O
InChI:
InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
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 | 175.09 g/mol | CAS Common Chemistry |
| 175.08999999999997 g/mol | RDKit | |
| 175.008099396 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(F)C=C(F)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=MZVKNFPDQWHQKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Difluoro-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5785999999999998 | RDKit |
| Molar Refractivity | 34.67720000000001 | RDKit |
