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m-Cresol purple indicator - 0.04%(w/v) in water, high purity , CAS No.2303-01-7
Basic Description
Synonyms
m-Cresol purple | 2303-01-7 | Cresol purple | 3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide | m-Cresolsulfonphthalein | 3-Cresol purple | Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl- | m-Cresolsulfonephthalein | Metacres
Specifications & Purity
0.04%(w/v) in water
Shipped In
Normal
Product Description
(red)1.2 ～ 2.8(yellow), (yellow)7.4 ～ 9.0(purple)
Taxonomic Classification
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.
Names and Identifiers
IUPAC Name
4-[3-(4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
INCHI
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
InChIKey
OLQIKGSZDTXODA-UHFFFAOYSA-N
Smiles
CC1=C(C=CC(=C1)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=C(C=C(C=C4)O)C
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
Citations of This Product
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4 Citations