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344575

Sigma-Aldrich

4-Hydroxy-3-nitrobenzonitrile

98%

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About This Item

Linear Formula:
HOC6H3(NO2)CN
CAS Number:
3272-08-0
Molecular Weight:
164.12
EC Number:
221-899-8
MDL number:
MFCD00070775
UNSPSC Code:
12352100
PubChem Substance ID:
24861261
NACRES:
NA.22

Quality Level

100

Assay

98%

mp

146-148 °C (lit.)

functional group

nitrile
nitro

SMILES string

Oc1ccc(cc1[N+]([O-])=O)C#N

InChI

1S/C7H4N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H

InChI key

INBLGVOPOSGVTA-UHFFFAOYSA-N

Related Categories

General description

4-Hydroxy-3-nitrobenzonitrile is one of the main photoproduct formed during hotolytic destruction of herbicide bromoxynil.

Application

4-Hydroxy-3-nitrobenzonitrile may be used in the synthesis of:
  • 3-azido-4-methoxybenzonitrile
  • 4-methoxy-3-nitrobenzonitrile
  • ethyl [2,2-dimethyl-6-(Δ2-thiazolin-2-yl)-4H-l,4-benzoxazin-3-one-4-yl]butyrate

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

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Certificates of Analysis (COA)

Lot/Batch Number
MKBR3719V
MKBQ9616V
MKBF1669V
05421CH
11526ED

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X-Ray Structural Analysis of Ethyl [2, 2-dimethyl-6-(?2-thiazolin-2-yl)-4H-1, 4-benzoxazin-3-one-4-yl] butyrate.
Caliendo G, et al.
Structural Chemistry, 9(2), 121-127 (1998)
Photochemistry of halogenated benzene derivatives. part xii.* effects of sodium nitrite on the environmental phototransformation of bromoxynil (3, 5-dibromo-4-hydroxybenzonitrile) herbicide in water: The photoincorporation of nitrite ions into bromoxynil.
Kochany J and Choudhry GG.
Toxicological & Environmental Chemistry, 27(4), 225-239 (1990)
Stanislav A Bakunov et al.
Journal of medicinal chemistry, 53(1), 254-272 (2009-11-26)
Novel dicationic triazoles 1-60 were synthesized by the Pinner method from the corresponding dinitriles, prepared via the copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC). The type and the placement of cationic moieties as well as the nature of aromatic substituents influenced in vitro

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