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290203

Sigma-Aldrich

3,5-Difluorobenzonitrile

99%

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About This Item

Linear Formula:
F2C6H3CN
CAS Number:
64248-63-1
Molecular Weight:
139.10
EC Number:
264-752-3
MDL number:
MFCD00010311
UNSPSC Code:
12352100
PubChem Substance ID:
24857435
NACRES:
NA.22

Quality Level

200

Assay

99%

form

solid

mp

84-86 °C (lit.)

functional group

fluoro
nitrile

SMILES string

Fc1cc(F)cc(c1)C#N

InChI

1S/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H

InChI key

CQXZSEXZQVKCHW-UHFFFAOYSA-N

Related Categories

General description

The vibrational wavenumbers, geometry and various thermodynamic parameters were studied for 3,5-difluorobenzonitrile.

Pictograms

Exclamation mark
GHS07

Signal Word

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 Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

PDSCL

Deleterious substance

JAN Code

290203-BULK:
290203-25G:
290203-VAR:
290203-1G:4548173130477
290203-5G:4548173130484

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Certificates of Analysis (COA)

Lot/Batch Number
1404229V
1404083V
1404083
1404229
U19550

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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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