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157163

3-Cyanobenzoic acid

Name: 3-Cyanobenzoic acid
Brand: ALDRICH

98%

Synonym(s):

Isophthalic acid mononitrile

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About This Item

Linear Formula:

NCC₆H₄CO₂H

CAS Number:

1877-72-1

Molecular Weight:

147.13

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24849661

EC Number:

217-511-1

Beilstein/REAXYS Number:

1862566

MDL number:

MFCD00002486

Assay:

98%

Form:

powder

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Properties

Quality Level

100

assay

98%

form

powder

mp

220-224 °C (lit.)

functional group

carboxylic acid, nitrile

SMILES string

OC(=O)c1cccc(c1)C#N

InChI

1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)

InChI key

GYLKKXHEIIFTJH-UHFFFAOYSA-N

Description

Application

3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN₃ in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn₃(OH)₂Na₂(3-cnba)₆]_n (3-Hcnba = 3-cyanobenzoic acid).

pictograms

GHS07

signalword

Warning

hcodes

H315,H319,H335

pcodes

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Tuning the framework topologies of Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers by ligand modifications: structures and spectral studies.

Wei-Chao Song et al.

Inorganic chemistry, 48(8), 3792-3799 (2009-03-24)

In our continuing efforts to explore the effects of ligand modifications on the structures and properties of their metal complexes, we studied the in situ [2 + 3] cycloaddition reactions of benzonitrile, o-phthalodinitrile, 3-cyanobenzoic acid, 4-cyanobenzoic acid with NaN(3) in

A three-dimensional coordination polymer featuring effective ferrimagnetic hydroxide-bridged manganese(II) chains.

Jin-Tang Li et al.

Inorganic chemistry, 44(13), 4448-4450 (2005-06-21)

A three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (1) (3-Hcnba = 3-cyanobenzoic acid), has been synthesized by the reaction of MnCl2, NaN3, and 3-Hcnba in water. Its crystal structure was determined by single-crystal X-ray diffraction. Magnetic studies show that the complex behaves as

Amide compound synthesis by adenylation domain of bacillibactin synthetase.

Tomoko Abe et al.

The Journal of antibiotics, 70(4), 435-442 (2016-10-13)

The adenylation domain of nonribosomal peptide synthetase (NRPS) is responsible for the selective substrate recognition and its activation (as an acyl-O-AMP intermediate) during ATP consumption. DhbE, a stand-alone adenylation domain, acts on an aromatic acid, 2,3-dihydroxybenzoic acid (DHB). This activation

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Global Trade Item Number

SKU	GTIN
157163-10G	04061838743237