2-Hydroxybenzyl alcohol - ≥99%,white , CAS No.90-01-7

CAS: 90-01-7 Cat. No.: H1506244 Molecular Weight: 124.14 Beilstein Registry Number: 1907195 EC Number: 201-960-5

GRADE & PURITY ≥99%, white

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

2-Hydroxybenzyl alcohol participates in the selective ring opening reaction of 4H-1,3,2-benzodioxasilines. 2-Hydroxybenzyl alcohol was used in gastrodin production via biotransformation by cultured cells of Aspergillus foetidus and Penicillium cyclopium.

Specifications

Specifications & Purity

≥99%, white

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CO)O
• IUPAC Name: 2-(hydroxymethyl)phenol
• InChIKey: CQRYARSYNCAZFO-UHFFFAOYSA-N
• INCHI: 1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
• Isomeric SMILES: C1=CC=C(C(=C1)CO)O
• WGK Germany: 3
• RTECS: DO6430000
• Molecular Weight: 124.14
• Beilstein: 1907195
• Reaxy-Rn: 1907195
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907195&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Primary alcohols Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

Chemical and Physical Properties

• Solubility: Soluble in water;Solubility in Methanol almost transparency;solubility ethanol: soluble 5%, clear to very slightly hazy, colorless to light yellow
• Sensitivity: Light sensitive；Air sensitive
• Melt Point(°C): 87°C
• Molecular Weight: 124.140 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• 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: 83.000
• 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

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2. Weiwei Yang, Mao Peng, Ye Lv, Mengya Sun, Jinli Zhang, Wei Li, Yan Fu.  (2023)  Selective electrooxidation of 2-hydroxybenzyl alcohol coupled with H2 production promoted by surface reconstruction of β-Ni(OH)2 nanosheets.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.146138]

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