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Benzonitrile, 2,3-Difluoro-4-Methoxy-
CAS: 256417-12-6 | C8H5F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
256417-12-6
Molecular Formula:
C8H5F2NO
Molecular Mass:
169.13 g/mol
Names and Synonyms:
Benzonitrile, 2,3-Difluoro-4-Methoxy-
Benzonitrile, 2,3-difluoro-4-methoxy-
2,3-Difluoro-4-methoxybenzonitrile
Identifiers:
SMILES:
COc1ccc(C#N)c(F)c1F
InChI:
InChI=1S/C8H5F2NO/c1-12-6-3-2-5(4-11)7(9)8(6)10/h2-3H,1H3
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 | 169.13 g/mol | CAS Common Chemistry |
| 169.12999999999997 g/mol | RDKit | |
| 169.03392022 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F2NO/c1-12-6-3-2-5(4-11)7(9)8(6)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WCUIDHSEDJPJKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzonitrile, 2,3-difluoro-4-methoxy- | 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 |
| LogP | 1.84508 | RDKit |
| Molar Refractivity | 37.625000000000014 | RDKit |
