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Merck
CN

380059

4-氯-3-硝基苯甲腈

97%

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线性分子式:
ClC6H3(NO2)CN
化学文摘社编号:
分子量:
182.56
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
213-364-2
Beilstein/REAXYS Number:
1639111
MDL number:
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产品名称

4-氯-3-硝基苯甲腈, 97%

InChI key

XBLPHYSLHRGMNW-UHFFFAOYSA-N

InChI

1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H

SMILES string

[O-][N+](=O)c1cc(ccc1Cl)C#N

assay

97%

form

powder

mp

98-100 °C (lit.)

functional group

chloro
nitrile
nitro

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Application

4-Chloro-3-nitrobenzonitrile may be employed for the radiosynthesis of analogs of serotonin transporter (SERT) ligands for use in positron emission tomography (PET) studies and for the preparation of N-(4-cyano-2-nitrophenyl)glycine.
4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.

General description

FT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.

pictograms

Exclamation mark

signalword

Warning

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

存储类别

11 - Combustible Solids

wgk

WGK 2

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

法规信息

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Galina R Demina et al.
PloS one, 4(12), e8174-e8174 (2009-12-18)
Resuscitation promoting factors (RPF) are secreted proteins involved in reactivation of dormant actinobacteria, including Mycobacterium tuberculosis. They have been considered as prospective targets for the development of new anti-tuberculosis drugs preventing reactivation of dormant tubercle bacilli, generally associated with latent
Bo-Nian Liu et al.
Acta crystallographica. Section E, Structure reports online, 65(Pt 1), o92-o92 (2008-01-01)
In the title compound, C(7)H(3)ClN(2)O(2), the Cl, C and N atoms are coplanar with the aromatic ring. In the crystal structure, weak inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. The π-π contact between the benzene rings, [centroid-centroid distances
S X Cai et al.
Journal of medicinal chemistry, 40(5), 730-738 (1997-02-28)
We report on a series of alkyl- and alkoxy-substituted 1,4-dihydroquinoxaline-2,3-diones (QXs), prepared as a continuation of our structure-activity relationship (SAR) study of QXs as antagonists for the glycine site of the N-methyl-D-aspartate (NMDA) receptor. The in vitro potency of these
A A Wilson et al.
Journal of medicinal chemistry, 43(16), 3103-3110 (2000-08-24)
A series of four 2-(phenylthio)araalkylamines have been radiolabeled with (11)C and evaluated as potential radiotracers for imaging the serotonin transporter (SERT) by positron emission tomography (PET). All four candidates display high affinity for SERT and low affinity for the dopamine

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