290203
3,5-Difluorobenzonitrile
99%
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About This Item
Linear Formula:
F2C6H3CN
CAS Number:
Molecular Weight:
139.10
NACRES:
NA.22
PubChem Substance ID:
UNSPSC Code:
12352100
EC Number:
264-752-3
MDL number:
Assay:
99%
Form:
solid
InChI key
CQXZSEXZQVKCHW-UHFFFAOYSA-N
InChI
1S/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
SMILES string
Fc1cc(F)cc(c1)C#N
assay
99%
form
solid
mp
84-86 °C (lit.)
functional group
fluoro, nitrile
Quality Level
General description
The vibrational wavenumbers, geometry and various thermodynamic parameters were studied for 3,5-difluorobenzonitrile.
signalword
Warning
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
11 - Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
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V K Rastogi et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 58(9), 1987-2004 (2002-08-08)
Geometry, vibrational wavenumbers and several thermodynamic parameters were calculated using ab initio quantum chemical methods for the 3,5-difluorobenzonitrile molecule. The results were compared with the experimental values. With the help of three specific scaling procedures, the observed vibrational wavenumbers in
Mounggon Kim et al.
Chemistry (Weinheim an der Bergstrasse, Germany), 25(7), 1829-1834 (2018-11-27)
Molecular design principles of thermally activated delayed fluorescent (TADF) emitters having a high quantum efficiency and a color tuning capability was investigated by synthesizing three TADF emitters with donors at different positions of a benzonitrile acceptor. The position rendering a
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