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Molecule
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
Identifiers
CAS Registry Number
364-31-8
SMILES
O=[N+]([O-])c1cc(F)cc(F)c1O
InChI Key
MZVKNFPDQWHQKT-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
Names and Synonyms
- 2,4-Difluoro-6-Nitrophenol Systematic Name
- Phenol, 2,4-difluoro-6-nitro- Synonym
- 2,4-Difluoro-6-nitrophenol Synonym
- NSC 10261 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.09 g/mol | CAS Common Chemistry |
| 175.08999999999997 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.5785999999999998 | RDKit |
| 1.5786 | RDKit | |
| Molar Refractivity | 34.67720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 175.008099396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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 = 175.09 g/mol. Edit any field — others recompute live.
