2-Benzyloxybenzaldehyde - ≥98% , CAS No.5896-17-3

CAS: 5896-17-3 Cat. No.: B123127 Molecular Weight: 212.24 Beilstein Registry Number: 780307 EC Number: 611-766-6

GRADE & PURITY ≥98%

Synonyms

FT-0611315 | benzyloxybenzaldehyde | Z26335724 | AKOS000120947 | EINECS 203-377-1 | 2-(Benzyloxy)benzaldehyde; NSC 401884; O-Benzylsalicylaldehyde | 2-phenylmethoxybenzaldehyde | Salicylaldehyde benzyl ether | Integrase inhibitor, R2{4} | Cambridge id 718

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Description

2-Benzyloxybenzaldehyde is a benzaldehyde derivative. It undergoes enantioselective cyanoformylation with ethyl cyanoformate in the presence of a vanadium(V) chiral salen complex and imidazole to form the corresponding cyanohydrin carbonate.

Product Application

2-Benzyloxybenzaldehyde may be used in the synthesis of:

• 2-benzyloxy-2′-hydroxy-3′,4′,6′-trimethoxychalcone

• N2-(2-benzyloxy)benzylidenyl isonicotinic acid hydrazide

• 2-hydroxy-2′-methoxybenzophenone

• 2′-hydroxy-5,6,7-trimethoxyflavone

Specifications

Synonyms

FT-0611315 | benzyloxybenzaldehyde | Z26335724 | AKOS000120947 | EINECS 203-377-1 | 2-(Benzyloxy)benzaldehyde; NSC 401884; O-Benzylsalicylaldehyde | 2-phenylmethoxybenzaldehyde | Salicylaldehyde benzyl ether | Integrase inhibitor, R2{4} | Cambridge id 718

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758526
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=CC=C2C=O
• IUPAC Name: 2-phenylmethoxybenzaldehyde
• InChIKey: PBEJTRAJWCNHRS-UHFFFAOYSA-N
• INCHI: 1S/C14H12O2/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12/h1-10H,11H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=CC=C2C=O
• WGK Germany: 3
• Molecular Weight: 212.24
• Beilstein: 780307
• Reaxy-Rn: 780307
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=780307&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Benzoyl - Benzaldehyde - Aryl-aldehyde - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air Sensitive,Moisture sensitive
• Refractive Index: 1.6
• Boil Point(°C): 208°C/19mmHg
• Melt Point(°C): 46-47°C
• Molecular Weight: 212.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 212.084 Da
• Monoisotopic Mass: 212.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• 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. Zhi Yang, Bowen Luo, Riyang Shu, Zhuojie Zhong, Zhipeng Tian, Chao Wang, Ying Chen.  (2022)  Synergistic effect of active metal–acid sites on hydrodeoxygenation of lignin-derived phenolic compounds under mild conditions using Ru/C-HPW catalyst.  FUEL,      [PMID:] [10.1016/j.fuel.2022.123617]