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2,5-Difluorobenzonitrile
CAS: 64248-64-2 | C7H3F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64248-64-2
Molecular Formula:
C7H3F2N
Molecular Mass:
139.10 g/mol
Names and Synonyms:
2,5-Difluorobenzonitrile
Benzonitrile, 2,5-difluoro-
2,5-Difluorobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(F)ccc1F
InChI:
InChI=1S/C7H3F2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
Key Properties
Boiling Point
87-92 °C @ Press: 30 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 139.10 g/mol | CAS Common Chemistry |
| 139.10399999999998 g/mol | RDKit | |
| 139.023355536 g/mol | RDKit | |
| Boiling Point | 87-92 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(F)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OJTMHIMQUQOLJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Difluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.8364800000000001 | RDKit |
| Molar Refractivity | 31.073 | RDKit |
