157163

3-Cyanobenzoic acid

98%

• Synonym(s): Isophthalic acid mononitrile
• Linear Formula: NCC₆H₄CO₂H
• CAS Number: 1877-72-1
• Molecular Weight: 147.13
• Beilstein/REAXYS Number: 1862566
• EC Number: 217-511-1
• MDL number: MFCD00002486
• UNSPSC Code: 12352100
• PubChem Substance ID: 24849661
• NACRES: NA.22

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.[1] It was also used in the synthesis of three-dimensional coordination polymer, [Mn₃(OH)₂Na₂(3-cnba)₆]_n (3-Hcnba = 3-cyanobenzoic acid).[2]

Safety Information

• 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_germany: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable
• ppe: dust mask type N95 (US), Eyeshields, Gloves