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Sigma-Aldrich

3-Cyanobenzoic acid

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
Beilstein:
1862566
EC Number:
217-511-1
MDL number:
MFCD00002486
UNSPSC Code:
12352100
PubChem Substance ID:
24849661
NACRES:
NA.22

Assay

98%

form

powder

mp

220-224 °C (lit.)

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

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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

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

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

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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
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
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
Homan Kang et al.
Scientific reports, 5, 10144-10144 (2015-05-29)
Recently, preparation and screening of compound libraries remain one of the most challenging tasks in drug discovery, biomarker detection, and biomolecular profiling processes. So far, several distinct encoding/decoding methods such as chemical encoding, graphical encoding, and optical encoding have been

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