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Molecule
2,6-Difluoro-4-Hydroxybenzonitrile
CAS: 123843-57-2 · C7H3F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123843-57-2
- Molecular Formula
- C7H3F2NO
- Molecular Mass
- 155.10 g/mol
Identifiers
CAS Registry Number
123843-57-2
SMILES
N#Cc1c(F)cc(O)cc1F
InChI Key
KEIYYIGMDPTAPL-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H
Names and Synonyms
- 2,6-Difluoro-4-Hydroxybenzonitrile Systematic Name
- Benzonitrile, 2,6-difluoro-4-hydroxy- Synonym
- 2,6-Difluoro-4-hydroxybenzonitrile Synonym
- 3,5-Difluoro-4-cyanophenol Synonym
- 4-Cyano-3,5-difluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.10 g/mol | CAS Common Chemistry |
| 155.10299999999995 g/mol | RDKit | |
| 155.103 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(F)C=C(O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F2NO/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2,11H | CAS Common Chemistry |
| InChI Key | InChIKey=KEIYYIGMDPTAPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluoro-4-hydroxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 1.54208 | RDKit |
| 1.5421 | RDKit | |
| Molar Refractivity | 32.7378 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.018270156 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
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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.
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MW = 155.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3F2NO.
