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544221

Sigma-Aldrich

2-Fluoro-5-nitrobenzonitrile

97%

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1 G
¥6,290

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1 G
¥6,290

About This Item

Linear Formula:
FC6H3(CN)NO2
CAS Number:
17417-09-3
Molecular Weight:
166.11
MDL number:
MFCD00042299
UNSPSC Code:
12352100
PubChem Substance ID:
24878717
NACRES:
NA.22

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Quality Level

100

Assay

97%

mp

76-80 °C (lit.)

functional group

fluoro
nitrile
nitro

SMILES string

[O-][N+](=O)c1ccc(F)c(c1)C#N

InChI

1S/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H

InChI key

YLACBMHBZVYOAP-UHFFFAOYSA-N

Related Categories

General description

2-Fluoro-5-nitrobenzonitrile can be prepared from 2-fluorobenzonitrile via nitration.[1]

Application

2-Fluoro-5-nitrobenzonitrile may be used in the preparation of:
  • 2-fluoro-5-aminobenzonitrile[1]
  • ethyl 3-amino-5-nitro-benzo[b]thiophene-2-carboxylate[2]
  • 1-methyl-5-nitro-1H-indazol-3-ylamine[3]

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

544221-VAR:
544221-250MG:4548173168470
544221-BULK:
544221-1G:4548173168463

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Certificates of Analysis (COA)

Lot/Batch Number
04229TE
10221TE
14710ME
10109ME
03126LE

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Mimi L Quan et al.
Journal of medicinal chemistry, 48(6), 1729-1744 (2005-03-18)
Modification of a series of pyrazole factor Xa inhibitors to incorporate an aminobenzisoxazole as the P(1) ligand resulted in compounds with improved selectivity for factor Xa relative to trypsin and plasma kallikrein. Further optimization of the P(4) moiety led to
Synthesis, antiproliferative activity, and in silico insights of new 3-benzoylamino-benzo [b] thiophene derivatives.
Martorana A, et al.
European Journal of Medicinal Chemistry, 90, 537-546 (2015)
A method for the regioselective synthesis of 1-alkyl-1H-indazoles.
Liu HJ, et al.
Tetrahedron, 69(19), 3907-3912 (2013)

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