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Molecule
4,5-Difluoro-2-Methoxybenzonitrile
CAS: 425702-28-9 · C8H5F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 425702-28-9
- Molecular Formula
- C8H5F2NO
- Molecular Mass
- 169.13 g/mol
Identifiers
CAS Registry Number
425702-28-9
SMILES
COc1cc(F)c(F)cc1C#N
InChI Key
HACKETIBYOIPCJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F2NO/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-3H,1H3
Names and Synonyms
- 4,5-Difluoro-2-Methoxybenzonitrile Synonym
- Benzonitrile, 4,5-difluoro-2-methoxy- Synonym
- 4,5-Difluoro-2-methoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.13 g/mol | CAS Common Chemistry |
| 169.13000000000002 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=C(F)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F2NO/c1-12-8-3-7(10)6(9)2-5(8)4-11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HACKETIBYOIPCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Difluoro-2-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 1.8450799999999998 | RDKit |
| 1.8451 | RDKit | |
| Molar Refractivity | 37.625000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 169.03392022 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 169.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F2NO.
