Methylhydroquinone - ≥99% , CAS No.95-71-6

CAS: 95-71-6 Cat. No.: M109541 Formula: C₇H₈O₂ Molecular Weight: 124.14 Beilstein Registry Number: 2041489 EC Number: 202-443-7

GRADE & PURITY ≥99%

Synonyms

2-Methyl-benzene-1,4-diol | 2-methylbenzene-1,4-diol | 2-methylhydroquinol | EINECS 202-443-7 | US9688816, 8 | 2-Methyl-1,4-hydroquinone | Hydroquinone, tolyl- | Methylhydroquinone | Tox21_200506 | N-a-Fmoc-N-?-allyloxycarbonyl-L-2,3-diaminopropionicacid

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Methylhydroquinone is produced by the oxidation of o-cresol by the mutants G103S, G103S/A107G, and G103S/A107T.

Methylhydroquinone can be used as a reactant to prepare:A semiflexible thermotropic polyester via polycondensation reaction with 4,4′-sebacoyldioxydibenzoyl chloride；A sesquiterpene (±)-helibisabonol A；poly{hexakis[(methyl)(4-hydroxyphenoxy)]cyclotriphosphazene} by reacting with hexachlorocyclotriphosphazene；6-Hydroxy-4,7-dimethyl-2H-1-benzopyran-2-one by treating with ethyl acetoacetate in the presence of H2SO4 as a catalyst.

Specifications

Synonyms

2-Methyl-benzene-1,4-diol | 2-methylbenzene-1,4-diol | 2-methylhydroquinol | EINECS 202-443-7 | US9688816, 8 | 2-Methyl-1,4-hydroquinone | Hydroquinone, tolyl- | Methylhydroquinone | Tox21_200506 | N-a-Fmoc-N-?-allyloxycarbonyl-L-2,3-diaminopropionicacid

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Methylhydroquinone (Toluquinol) inhibits the growth of endothelial and tumor cells in culture in the micromolar range and is a promising drug candidate in the treatment of cancer and other angiogenesis-related pathologies

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180357

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180357

Canonical Smiles

CC1=C(C=CC(=C1)O)O

IUPAC Name

2-methylbenzene-1,4-diol

InChIKey

CNHDIAIOKMXOLK-UHFFFAOYSA-N

INCHI

1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3

Isomeric SMILES

CC1=C(C=CC(=C1)O)O

WGK Germany

2

RTECS

MX6700000

Molecular Weight

124.14

Beilstein

2041489

Reaxy-Rn

2041489

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041489&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinones
• Alternative Parents: Ortho cresols Meta cresols Toluenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - M-cresol - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinones. These are compounds containing a hydroquinone moiety, which consists of a benzene ring with a hydroxyl groups at positions 1 and 4.
• 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

Associated Targets(Human)

OVCAR-8 (47708 Activities)

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A2780 (11979 Activities)

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Associated Targets(non-human)

Artemia salina (1320 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Micrococcus luteus (7463 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Plasmodium falciparum (966862 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Flash Point(°F): 341.6 °F
• Flash Point(°C): 172℃
• Boil Point(°C): 284-286℃
• Melt Point(°C): 126 °C
• Molecular Weight: 124.140 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052 Da
• Monoisotopic Mass: 124.052 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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