3-(4-Hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one

Brian A. Chalmers; David B. Cordes; Aidan P. McKay; Iain L. J. Patterson; Russell J. Pearson; Nadiia Vladymyrova; Iain A. Smellie

doi:10.3390/M2067

3-(4-Hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one

Brian A. Chalmers, David B. Cordes, Aidan P. McKay, Iain L. J. Patterson, Russell J. Pearson, Nadiia Vladymyrova, Iain A. Smellie^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

3-(4-hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one is a derivative of the well-known acid/base indicator, phenolphthalein. We report the synthesis and the molecular structure of the title compound as determined by single-crystal X-ray diffraction. ¹H and ¹³C NMR spectroscopy, IR spectroscopy, and mass spectrometry data have been provided.

Original language	English
Article number	M2067
Pages (from-to)	1-8
Number of pages	8
Journal	Molbank
Volume	2025
Issue number	4
DOIs	https://doi.org/10.3390/M2067
Publication status	Published - 1 Oct 2025

Keywords

Heterocycle synthesis
pH indicators
X-ray structure
NMR spectra
IR spectrum

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10.3390/M2067Licence: CC BY

Chalmers-et-al-2025-Molbank-M2067-CCBY
Copyright: © 2025 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license(https://creativecommons.org/licenses/by/4.0/).
Final published version, 1.34 MBLicence: CC BY

CCDC 2487059: Experimental Crystal Structure Determination
Chalmers, B. (Creator), Cordes, D. (Creator), McKay, A. (Creator), Patterson, I. (Creator), Pearson, R. (Creator), Vladymyrova, N. (Creator) & Smellie, I. (Creator), Cambridge Crystallographic Data Centre, 2025
DOI: 10.5517/ccdc.csd.cc2pgzqw
Dataset

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title = "3-(4-Hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one",

abstract = "3-(4-hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one is a derivative of the well-known acid/base indicator, phenolphthalein. We report the synthesis and the molecular structure of the title compound as determined by single-crystal X-ray diffraction. 1H and 13C NMR spectroscopy, IR spectroscopy, and mass spectrometry data have been provided.",

keywords = "Heterocycle synthesis, pH indicators, X-ray structure, NMR spectra, IR spectrum",

author = "Chalmers, {Brian A.} and Cordes, {David B.} and McKay, {Aidan P.} and Patterson, {Iain L. J.} and Pearson, {Russell J.} and Nadiia Vladymyrova and Smellie, {Iain A.}",

year = "2025",

month = oct,

day = "1",

doi = "10.3390/M2067",

language = "English",

volume = "2025",

pages = "1--8",

journal = "Molbank",

issn = "1422-8599",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "4",

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TY - JOUR

T1 - 3-(4-Hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one

AU - Chalmers, Brian A.

AU - Cordes, David B.

AU - McKay, Aidan P.

AU - Patterson, Iain L. J.

AU - Pearson, Russell J.

AU - Vladymyrova, Nadiia

AU - Smellie, Iain A.

PY - 2025/10/1

Y1 - 2025/10/1

N2 - 3-(4-hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one is a derivative of the well-known acid/base indicator, phenolphthalein. We report the synthesis and the molecular structure of the title compound as determined by single-crystal X-ray diffraction. 1H and 13C NMR spectroscopy, IR spectroscopy, and mass spectrometry data have been provided.

AB - 3-(4-hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one is a derivative of the well-known acid/base indicator, phenolphthalein. We report the synthesis and the molecular structure of the title compound as determined by single-crystal X-ray diffraction. 1H and 13C NMR spectroscopy, IR spectroscopy, and mass spectrometry data have been provided.

KW - Heterocycle synthesis

KW - pH indicators

KW - X-ray structure

KW - NMR spectra

KW - IR spectrum

U2 - 10.3390/M2067

DO - 10.3390/M2067

M3 - Article

SN - 1422-8599

VL - 2025

SP - 1

EP - 8

JO - Molbank

JF - Molbank

IS - 4

M1 - M2067

ER -

3-(4-Hydroxy-2,3,5-trimethylphenyl)-3-(4-hydroxyphenyl)isobenzofuran-1(3H)-one

Abstract

Keywords

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Datasets

CCDC 2487059: Experimental Crystal Structure Determination

Cite this