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263524

Sigma-Aldrich

2,3-Difluorobenzonitrile

98%

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About This Item

Linear Formula:
F2C6H3CN
CAS Number:
21524-39-0
Molecular Weight:
139.10
EC Number:
244-418-3
MDL number:
MFCD00009976
UNSPSC Code:
12352100
PubChem Substance ID:
24855980
NACRES:
NA.22

Assay

98%

refractive index

n20/D 1.4882 (lit.)

density

1.254 g/mL at 25 °C (lit.)

SMILES string

Fc1cccc(C#N)c1F

InChI

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

InChI key

GKPHNZYMLJPYJJ-UHFFFAOYSA-N

Related Categories

General description

Electronic transitions of 2,3-difluorobenzonitrile has been studied by photoacoustic spectroscopy.

Application

2,3-Difluorobenzonitrile has been used in the preparation of difluorophenyl-1,2,3,5-dithiadiazolyl and cyanophenoxazines.

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

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

167.0 °F - closed cup

Flash Point(C)

75 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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M Alcolea Palafox et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 57(12), 2373-2389 (2002-01-05)
Geometry, vibrational frequencies, atomic charges and several thermodynamic parameters (the total energy, the zero point energy, the rotational constants and the room temperature entropy) were calculated using ab initio quantum chemical methods for 2,3-difluorobenzonitrile molecule. The results were compared with
Cyano-activated fluoro displacement reactions in the synthesis of cyanophenoxazines and related compounds.
Eastmond GC, et al.
New. J. Chem., 25(3), 385-390 (2001)
The effect of fluorinated aryl substituents on the crystal structures of 1, 2, 3, 5-dithiadiazolyl radicals.
Clarke CS, et al.
CrystEngComm, 12(1), 172-185 (2010)
Two electronic transitions in the near-UV region of six isomeric difluorobenzonitriles-I.
Ramu K, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 49(2), 223-236 (1993)

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