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Merck
CN

N12007

4-Nitrobenzonitrile

97%

Synonym(s):

1-Cyano-4-nitrobenzene, 4-Cyano-1-nitrobenzene, 4-Cyanonitrobenzene, p-Cyanonitrobenzene, p-Nitrobenzonitrile

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About This Item

Linear Formula:
O2NC6H4CN
CAS Number:
619-72-7
Molecular Weight:
148.12
Beilstein:
972078
EC Number:
210-610-0
MDL number:
MFCD00007279
UNSPSC Code:
12352100
PubChem Substance ID:
24897468
NACRES:
NA.22

Key Documents

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Assay

97%

form

powder

mp

144-147 °C (lit.)

SMILES string

[O-][N+](=O)c1ccc(cc1)C#N

InChI

1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

InChI key

NKJIFDNZPGLLSH-UHFFFAOYSA-N

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Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Statements

H300,H311 + H331

Hazard Classifications

Acute Tox. 2 Oral - Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation

Storage Class Code

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB6401
STBJ2155
STBD9093V
STBB5760V
STBB5760

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N Dorostkar-Ahmadi et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 79(5), 1375-1380 (2011-06-07)
Reaction of 4-nitrobenzonitrile oxide (2) which was generated in situ with acrylo nitrile (3), methyl methacrylate (4) and allyl bromide (5) as dipolarphile afforded the new 7a, 8a and 9a compounds respectively. Reactivity and regiochemistry of these reactions were investigated
G Monechi et al.
La Medicina del lavoro, 82(2), 137-141 (1991-03-01)
The paper describes a singular case of acute intoxication by 4-nitrobenzonitrile, a rare intermediate compound produced by pharmaceutical synthesis. The patients subsequently showed an increase in triglycerides and fatty alterations of the liver.
Andrej Maroz et al.
Organic & biomolecular chemistry, 8(2), 413-418 (2010-01-13)
The one-electron reduction chemistry of the antituberculosis drug PA-824, together with a series of closely related compounds, has been investigated in irradiated anaerobic propan-2-ol solution. The protic solvent, of low dielectric constant, was chosen to mimic the environment of a
B Markus et al.
Journal of pharmaceutical sciences, 83(12), 1729-1734 (1994-12-01)
Studies on the metabolic fate of aromatic nitriles, in contrast to their aliphatic counterparts, have been minimal and the subject of controversy. The in vitro metabolic fate of several aromatic nitriles with varying substituents was investigated by using rat liver
A P Kumar et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 53A(12), 2041-2048 (1998-01-23)
A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for 2-chloro, 6-fluorobenzonitrile, s-trichlorobenzonitrile, p- and m-methoxybenzonitriles and m-nitrobenzonitrile, transferring the force constants from our earlier work. The observed and calculated frequencies agree with an average

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