m-Cresol purple - indicator , CAS No.2303-01-7

CAS: 2303-01-7 Cat. No.: C112776 Molecular Weight: 382.43 Beilstein Registry Number: 350314 EC Number: 218-960-6

GRADE & PURITY Indicator

Synonyms

85ODZ58K3D | AS-14800 | m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(3-methyl- | 3H-2,1-Benzoxathiole, 3,3-bis(2-methyl-4-hydroxyphenyl)-, | Cresol purple | M0074 | 4-[3-(4-hy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

85ODZ58K3D | AS-14800 | m-Cresol, 4, 4'-(3H-2, 1-benzoxathiol-3-ylidene)di-, S, S-dioxide | Phenol, 4, 4'-(1, 1-dioxido-3H-2, 1-benzoxathiol-3-ylidene)bis(3-methyl- | 3H-2, 1-Benzoxathiole, 3, 3-bis(2-methyl-4-hydroxyphenyl)-, | Cresol purple | M0074 | 4-[3-(4-hy

Specifications & Purity

indicator

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 488184751
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184751
• Canonical Smiles: CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4)O)C
• IUPAC Name: 4-[3-(4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
• InChIKey: OLQIKGSZDTXODA-UHFFFAOYSA-N
• INCHI: 1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4)O)C
• WGK Germany: 3
• Molecular Weight: 382.43
• Beilstein: 350314
• Reaxy-Rn: 350314
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=350314&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides Benzoxathioles Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Organosulfonic acid esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Benzoxathiole - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 382.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 382.087 Da
• Monoisotopic Mass: 382.087 Da
• Topological Polar Surface Area: 92.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 615.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xiao-Li Bing, Zi-Jian Liang, Jia Tian, Xue Gong, Shao-Qiu Huang, Jie Chen, Xiao-Yue Hong.  (2023)  The influence of Acetobacter pomorum bacteria on the developmental progression of Drosophila suzukii via gluconic acid secretion.  MOLECULAR ECOLOGY,      [PMID:37947376] [10.1111/mec.17202]

2. Hao Dong, Xubin Zheng, Chen Cheng, Libin Qian, Yaoxuan Cui, Weiwei Wu, Qingjun Liu, Xing Chen, Yanli Lu, Qing Yang, Fenni Zhang, Di Wang.  (2023)  A Multimodal Sensing CMOS Imager Based on Dual-Focus Imaging.  Advanced Science,  10  (14): (2206699).  [PMID:36862008] [10.1002/advs.202206699]

3. Meng-Meng Du, Yuan-Cheng Wang, Bao-Chang Sun, Yong Luo, Liang-Liang Zhang, Guang-Wen Chu, Hai-Kui Zou.  (2025)  Biocatalytic kinetics of the reaction between CO2 and tertiary amine using carbonic anhydrase.  Chemical Engineering and Processing-Process Intensification,      [PMID:] [10.1016/j.cep.2025.110218]

4. Meng-Meng Du, Bao-Chang Sun, Bei-Bei Wang, Yong Luo, Liang-Liang Zhang, Guang-Wen Chu, Hai-Kui Zou, Jian-Feng Chen.  (2024)  Kinetic study on the reaction between CO2 and tertiary amine catalyzed by zinc(II) aza-macrocyclic complexes.  AICHE JOURNAL,  70  (4): (e18366).  [PMID:] [10.1002/aic.18366]