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4-Benzyloxybenzonitrile - ≥98.0%, high purity , CAS No.52805-36-4

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4-Benzyloxybenzonitrile - ≥98.0%, high purity , CAS No.52805-36-4

1 Citations

COA

Grade & Purity:

≥98%

Cas Number: 52805-36-4
Molecular Weight: 209.25
MDL number: MFCD00079701
PubChem CID: 561371
PubChem SID: 488190307

In stock

Item Number

B152382

Grouped product items
SKU	Size	Availability	Price
B152382-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
B152382-5g	5g	5	$30.90
B152382-25g	25g	1	$76.90

View related series

Nitrogenous compounds (2445) Non heterocyclic block (8163)

Basic Description

Synonyms	B1365 \| AC-27866 \| 4-phenylmethoxybenzonitrile \| 4-(benzyloxy)benzonitrile \| SCHEMBL403151 \| SY050255 \| 4-benzyloxy benzonitrile \| AS-44757 \| BDBM86781 \| Maybridge1_005982 \| AB6270 \| 4-Benzyloxybenzonitrile \| 4-Benzyloxy-benzonitrile \| FT-0617665 \| AKOS00
Specifications & Purity	≥98%
Shipped In	Normal

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 Benzonitriles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Benzonitrile - Alkyl aryl ether - Monocyclic benzene moiety - Nitrile - Carbonitrile - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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
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)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488190307
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488190307
IUPAC Name	4-phenylmethoxybenzonitrile
INCHI	InChI=1S/C14H11NO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKey	UDAOJHAASAWVIQ-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)COC2=CC=C(C=C2)C#N
Isomeric SMILES	C1=CC=C(C=C1)COC2=CC=C(C=C2)C#N
Molecular Weight	209.25
Reaxy-Rn	2372698
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2372698&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

2 results found

Lot Number	Certificate Type	Date	Item
D1726053	Certificate of Analysis	Nov 04, 2024	B152382
C2316864	Certificate of Analysis	Mar 21, 2023	B152382

Chemical and Physical Properties

Melt Point(°C)	94 °C
Molecular Weight	209.240 g/mol
XLogP3	3.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	209.084 Da
Monoisotopic Mass	209.084 Da
Topological Polar Surface Area	33.000 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	241.000
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

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Jia-qi Bai, Mei Ma, Huangfei Liu, Zhangkai Qian, Durui Liu, Yuncai Zhao, Yijing Gao, Jingshuai Chen, Mengdie Cai, Song Sun. (2025) Efficient Cu–Ni/W20O58 Catalysts for Hydrogenation of Nitriles to Secondary Amines. ACS Catalysis, 15 (6): (5086-5102).

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