Back to Search
3,4-Difluorobenzonitrile
CAS: 64248-62-0 | C7H3F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64248-62-0
Molecular Formula:
C7H3F2N
Molecular Weight:
139.104 g/mol
Names and Synonyms:
3,4-Difluorobenzonitrile
4-Cyano-1,2-difluorobenzene
3,4-Difluorobenzonitrile
Benzonitrile, 3,4-difluoro-
Identifiers:
SMILES:
N#Cc1ccc(F)c(F)c1
InChI:
InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.10 g/mol | Legacy Database |
| cas-boiling-point | 77 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(F)C(F)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=BTBFCBQZFMQBNT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51-53 °C None | Legacy Database |
| cas-name | 3,4-Difluorobenzonitrile None | Legacy Database |
| LogP | 1.83648 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.104 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.023355536 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.073 | RDKit |
