Back to Search
2,4-Difluoro-3-Methoxybenzonitrile
CAS: 220353-20-8 | C8H5F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220353-20-8
Molecular Formula:
C8H5F2NO
Molecular Mass:
169.13 g/mol
Names and Synonyms:
2,4-Difluoro-3-Methoxybenzonitrile
Benzonitrile, 2,4-difluoro-3-methoxy-
2,4-Difluoro-3-methoxybenzonitrile
2,4-Difluoro-3-methoxy-benzonitrile
3-Cyano-2,6-difluoroanisole
Identifiers:
SMILES:
COc1c(F)ccc(C#N)c1F
InChI:
InChI=1S/C8H5F2NO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3
Key Properties
Melting Point
41-42 °C
CAS Common Chemistry
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(F)C(OC)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F2NO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWTCBZZFDKXOLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 2,4-Difluoro-3-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 |
| LogP | 1.84508 | RDKit |
| Molar Refractivity | 37.625000000000014 | RDKit |
