Description

1,2-Octanedione, 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime) (CAS No. 253585-83-0) is a high-purity specialty chemical with the molecular formula C₂₇H₂₇NO₃S and IUPAC name [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate. This compound is a valuable intermediate in organic synthesis, particularly in the development of photoinitiators, agrochemicals, and pharmaceutical precursors. Its unique structure, featuring a phenylthio moiety and benzoyloxime functional group, makes it suitable for applications requiring controlled reactivity and photochemical properties. The product is supplied as a stable solid with ≥95% purity (HPLC), ensuring consistency for research and industrial use. Proper storage under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 253585-83-0
• Complexity: 600
• IUPAC Name: [1-(4-phenylsulfanylbenzoyl)heptylideneamino] benzoate
• InChI: InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3
• InChI Key: LOCXTTRLSIDGPS-UHFFFAOYSA-N
• Exact Mass: 445.17116490
• Molecular Formula: C27H27NO3S
• Molecular Weight: 445.6
• SMILES: CCCCCCC(=NOC(=O)C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
• Topological: 81
• Monoisotopic Mass: 445.17116490
• Synonyms: 253585-83-0, 1,2-Octanedione, 1-(4-(phenylthio)phenyl)-, 2-(O-benzoyloxime), 1,2-Octanedione, 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime), DTXSID1074969, DTXCID1037278, 640-392-6, 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime), [[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate, SCHEMBL123398, [(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate, SCHEMBL28925319, SB66345, NS00077818

Application

This compound is primarily used as a photoinitiator in UV-curable coatings, inks, and adhesives, where it facilitates rapid polymerization under UV light exposure. It also serves as a key intermediate in the synthesis of advanced agrochemicals and pharmaceuticals due to its reactive oxime ester group. Researchers utilize it in photochemical studies and as a building block for complex organic molecules.

Safety and Hazards

GHS Hazard Statements

• H317 (95.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statements

• P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

Hazard Classes and Categories

• Skin Sens. 1 (100%)

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