3，5-Dimethoxyphenol - ≥98%(GC) , CAS No.500-99-2

CAS: 500-99-2 Cat. No.: D136632 Molecular Weight: 154.17 Beilstein Registry Number: 61101 EC Number: 207-917-7

GRADE & PURITY ≥98%(GC)

Synonyms

HY-W001117 | s6071 | 23UXW8136A | AC-11324 | UNII-23UXW8136A | W-105986 | 3,5-Dimethoxyphenol | 3,5-dimethoxy-phenol | Phenol,5-dimethoxy- | InChI=1/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H | A827974 | 3,5-dimethoxy phenol | EINECS 207-917-7 | 1-Hy

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

3,5-Dimethoxyphenol is a phenol derivative that has been used to stucy iron porphyrin phenoxides.
It was used to develop a new analytical method using LC-MS that enables the simultaneous identification and quantification of new alkaloids and the alkaloidal diterpenoids.And it has been used in a study on iron porphyrin phenoxides.

Specifications

Synonyms

HY-W001117 | s6071 | 23UXW8136A | AC-11324 | UNII-23UXW8136A | W-105986 | 3, 5-Dimethoxyphenol | 3, 5-dimethoxy-phenol | Phenol, 5-dimethoxy- | InChI=1/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5, 9H, 1-2H | A827974 | 3, 5-dimethoxy phenol | EINECS 207-917-7 | 1-Hy

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)O)OC
• IUPAC Name: 3,5-dimethoxyphenol
• InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N
• INCHI: 1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1)O)OC
• WGK Germany: 3
• Molecular Weight: 154.17
• Beilstein: 61101
• Reaxy-Rn: 1239156
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1239156&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• External Descriptors: a small molecule

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in methanol, ethanol, benzene, water (slightly), and chloroform.
• Sensitivity: Moisture sensitive. &air sensitive&light sensitive
• Boil Point(°C): 160 °C/15 mmHg
• Melt Point(°C): 45 °C
• Molecular Weight: 154.160 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 154.063 Da
• Monoisotopic Mass: 154.063 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 104.000
• 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. Hongchao Yan, Yuan Qiu, Jing Wang, Qian Jiang, Hong Wang, Yonggui Liao, Xiaolin Xie.  (2020)  Wholly Visible-Light-Responsive Host–Guest Supramolecular Gels Based on Methoxy Azobenzene and β-Cyclodextrin Dimers.  LANGMUIR,      [PMID:32486643] [10.1021/acs.langmuir.0c00964]