(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one , CAS No.51863-81-1

Name: (E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one , CAS No.51863-81-1
Brand: Aladdin Scientific
SKU: E668925
Availability: InStock

CAS: 51863-81-1 Cat. No.: E668925 Molecular Weight: 317.18 EC Number: 653-141-0 PubChem CID: 5357659

COA

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(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one - CAS No(51863-81-1) by Aladdin Scientific

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AVAILABLE TO ORDER

Synonyms

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Storage

Room temperature

Product Properties

ALogP	3.7

Names and Identifiers

Canonical Smiles	COC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)Br
IUPAC Name	(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
InChIKey	FTECEXAWFUIWJG-NYYWCZLTSA-N
INCHI	1S/C16H13BrO2/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
Isomeric SMILES	COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Br
PubChem CID	5357659
Molecular Weight	317.18

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Linear 1,3-diarylpropanoids
    - Subclass Chalcones and dihydrochalcones

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids
Subclass	Chalcones and dihydrochalcones
Intermediate Tree Nodes	Not available
Direct Parent	Retrochalcones
Alternative Parents	Styrenes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Enones Acryloyl compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Retrochalcone - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl ketone - Styrene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
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

3D Structure

Associated Targets(Human)

MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

Discover Target: MAOA

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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

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

A498 (42825 Activities)

Molecular Weight	317.180 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	316.01 Da
Monoisotopic Mass	316.01 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	311.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1