4-Benzyloxybenzaldehyde - ≥98% , CAS No.4397-53-9

CAS: 4397-53-9 Cat. No.: B108010 Molecular Weight: 212.24 Beilstein Registry Number: 1242385 EC Number: 224-527-2

GRADE & PURITY ≥98%

Synonyms

BB 0243317 | 5-Nitro-4,6-dihydroxypyrimidine | BIM-0014979.P001 | NSC 28298 | Acrylic acid, dodecyl ester | (2-phenylethyl)urea | DTXSID5051862 | 4-(Phenylmethoxy)benzaldehyde | 4-(phenylmethoxy)-benzaldehyde | SCHEMBL158270 | DTXSID5063441 | NSC 131669 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-(Benzyloxy)benzaldehyde was used in the synthesis of (5-fluoro-(2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentanenitrile),an estrogen receptor β-selective ligand.
4-Benzyloxybenzaldehyde is used in the synthesis of (5-fluoro-(2R*,3S*)-2,3-bis(4-hydroxyphenyl)pentanenitrile),an estrogen receptor β-selective ligand. It is a position isomer of the adenylyl cyclase activator 2-benzyloxybenzaldehyde.

Specifications

Synonyms

BB 0243317 | 5-Nitro-4, 6-dihydroxypyrimidine | BIM-0014979.P001 | NSC 28298 | Acrylic acid, dodecyl ester | (2-phenylethyl)urea | DTXSID5051862 | 4-(Phenylmethoxy)benzaldehyde | 4-(phenylmethoxy)-benzaldehyde | SCHEMBL158270 | DTXSID5063441 | NSC 131669 |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755251
• Canonical Smiles: C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O
• IUPAC Name: 4-phenylmethoxybenzaldehyde
• InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N
• INCHI: 1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)C=O
• WGK Germany: 3
• Molecular Weight: 212.24
• Beilstein: 1242385
• Reaxy-Rn: 1242385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1242385&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)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Rattus norvegicus (775804 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air sensitive
• Boil Point(°C): 219°C/13mmHg
• Melt Point(°C): 71-74°C
• Molecular Weight: 212.240 g/mol
• XLogP3: 3.300
• 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: 201.000
• 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