3-Phenoxybenzaldehyde - ≥97%(GC) , CAS No.39515-51-0

CAS: 39515-51-0 Cat. No.: P135124 Molecular Weight: 198.22 Beilstein Registry Number: 8(4)242 EC Number: 254-487-1 PubChem CID: 38284

GRADE & PURITY ≥97%(GC)

Synonyms

2ZI2173196 | BCP31636 | DS-0482 | MFCD00003353 | 3-PHENOXYBENZALDEHYDE | 3-Phenoxy-benzaldehyde | 3-Phenoxybenzaldehyde-d5 | MRLGCTNJRREZHZ-UHFFFAOYSA- | SCHEMBL98478 | STL363252 | DTXCID808005 | UNII-2ZI2173196 | PHENOXYBENZALDEHYDE, 3- | AC-10909 | BP-1

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Enantioselective autoinduction during asymmetric hydrocyanation of 3-phenoxybenzaldehyde catalyzed by cyclo[(R)-phenylalanyl-(R)-histidyl] has been investigated. It undergoes hydrogenation catalyzed by Au/Pt bimetallic core/shell nanoparticles to yield 3-phenoxyphenyl methanol.

Specifications

Synonyms

2ZI2173196 | BCP31636 | DS-0482 | MFCD00003353 | 3-PHENOXYBENZALDEHYDE | 3-Phenoxy-benzaldehyde | 3-Phenoxybenzaldehyde-d5 | MRLGCTNJRREZHZ-UHFFFAOYSA- | SCHEMBL98478 | STL363252 | DTXCID808005 | UNII-2ZI2173196 | PHENOXYBENZALDEHYDE, 3- | AC-10909 | BP-1

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488183301
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183301
• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O
• IUPAC Name: 3-phenoxybenzaldehyde
• InChIKey: MRLGCTNJRREZHZ-UHFFFAOYSA-N
• INCHI: 1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O
• WGK Germany: 3
• RTECS: CU7560200
• PubChem CID: 38284
• Molecular Weight: 198.22
• Beilstein: 8(4)242
• Reaxy-Rn: 511662

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Benzoyl derivatives Benzaldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Benzoyl - Benzaldehyde - Aryl-aldehyde - 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Refractive Index: 1.5960 to 1.6000
• Flash Point(°F): 366°F
• Flash Point(°C): 186℃
• Boil Point(°C): 184°C/14mmHg
• Melt Point(°C): 13℃
• Molecular Weight: 198.220 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 198.068 Da
• Monoisotopic Mass: 198.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 197.000
• 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. Shu-Xiao Wang, Jia-Xin Li, Shan-Yuan Zhong, Qing Liao, Mei-Jin Lin.  (2025)  Design and synthesis of low dielectric constant polyimides based on fluorinated diamines with twisted triphenylmethane units and bulky side chains.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2025.114252]

2. Shiyun Xiao, Yuchen Wu, Xue Luo, Tianrun Hu, Zeyu Deng, Shaoyuan Guo, Hualan Zhou, Shengkang Wang, Xuesong Wang.  (2025)  Efficient catalysis of hydrodeoxygenation of lignin derivatives in aqueous phase using CoNi supported on defect MOF catalysts.  FUEL,      [PMID:] [10.1016/j.fuel.2025.136361]