| Identification | Back Directory | [Name]
4-PHENOXYPHTHALONITRILE | [CAS]
38791-62-7 | [Synonyms]
ROXA-013
NSC 646245
4-PHENOXYPHTHALONITRILE
4-phenoxybenzene-1,2-dinitrile
4-Phenoxy-1,2-benzenedicarbonitrile
1,2-Benzenedicarbonitrile, 4-phenoxy-
RSYY（Cyclobenzaprine hydrochloride)-5 | [Molecular Formula]
C14H8N2O | [MDL Number]
MFCD00187787 | [MOL File]
38791-62-7.mol | [Molecular Weight]
220.23 |
| Chemical Properties | Back Directory | [Melting point ]
98-100 °C(lit.) | [Boiling point ]
399.8±37.0 °C(Predicted) | [density ]
1.24±0.1 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder, crystals or chunks | [Appearance]
Off-white to yellow Solid | [Major Application]
diagnostic assay manufacturing
hematology
histology | [InChI]
1S/C14H8N2O/c15-9-11-6-7-14(8-12(11)10-16)17-13-4-2-1-3-5-13/h1-8H | [InChIKey]
CRZSSXUMRNESCC-UHFFFAOYSA-N | [SMILES]
N#Cc1ccc(Oc2ccccc2)cc1C#N |
| Hazard Information | Back Directory | [Uses]
4-Phenoxyphthalonitrile is a C4-substituted phthalonitrile with monoamine oxidase inhibitory activity. 4-Phenoxyphthalonitrile is used in organic pigments and dyes. | [Uses]
4-Phenoxyphthalonitrile is a C4-substituted phthalonitrile with monoamine oxidase inhibitory activity. 4-Phenoxyphthalonitrile is used in organic pigments and dyes. Dyes and metabolites. | [Synthesis]
General procedure for the synthesis of 4-phenoxyphthalonitrile from 4-nitrophthalonitrile and phenol: To a solution of tetrahydrofuran (THF, 15 mL) containing sodium hydride (NaH, 0.15 g) and phenol (0.353 g, 0.0375 mol), slowly add 4-nitrophthalonitrile (0.50 g, 0.0028 mol) to the THF (15 mL ) solution. The reaction mixture was heated to reflux for 8 hours. Upon completion of the reaction, 1,2-diisocyano-4-phenoxybenzene (8) was obtained by filtration and the solid was washed with ethyl acetate. The filtrate and washings were combined and the solvent was removed by evaporation under reduced pressure. The white precipitate obtained was purified by fast column chromatography using ethyl acetate: hexane (1:4) as eluent. The yield was 0.737 g in 86.4% with an Rf value of 0.36 (ethyl acetate: hexane, 1:4).1H NMR (300 MHz, CDCl3) δ 0.90 (s, 2H), 3.46 (m, 5H, CH), 7.07 (m, 3H, ArH).13C NMR (300 MHz, CDCl3) δ 71.01, 117.45, 119.69, 119.92, 126.95, 127.34, 134.43, 135.20. | [References]
[1] Asian Journal of Chemistry, 2017, vol. 29, # 3, p. 489 - 495
[2] Russian Journal of Organic Chemistry, 2006, vol. 42, # 4, p. 603 - 606
[3] Journal of Photochemistry and Photobiology A: Chemistry, 2010, vol. 209, # 2-3, p. 232 - 237
[4] Bioorganic Chemistry, 2012, vol. 40, # 1, p. 114 - 124
[5] Journal of Organic Chemistry USSR (English Translation), 1992, vol. 28, # 6.2, p. 964 - 967 |
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