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3-(3-Chloro-5-fluorophenyl)-3'-trifluoromethylpropiophenone , CAS No.898751-00-3

3-(3-Chloro-5-fluorophenyl)-3'-trifluoromethylpropiophenone , CAS No.898751-00-3

CAS: 898751-00-3 Cat. No.: C1232147 PubChem CID: 24726573

COA

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Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure 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 Normal Check lot-specific COA for exact specifications.

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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

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles	C1=CC(=CC(=C1)C(F)(F)F)C(=O)CCC2=CC(=CC(=C2)Cl)F
IUPAC Name	3-(3-chloro-5-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
InChIKey	YWQOEOYSZYZMTE-UHFFFAOYSA-N
INCHI	1S/C16H11ClF4O/c17-13-6-10(7-14(18)9-13)4-5-15(22)11-2-1-3-12(8-11)16(19,20)21/h1-3,6-9H,4-5H2
Isomeric SMILES	C1=CC(=CC(=C1)C(F)(F)F)C(=O)CCC2=CC(=CC(=C2)Cl)F
Alternate CAS	898751-00-3
PubChem CID	24726573

Documentation

📋 Safety Data Sheet (SDS)

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

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✅ 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	Retro-dihydrochalcones
Alternative Parents	Alkyl-phenylketones Butyrophenones Trifluoromethylbenzenes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Trifluoromethylbenzene - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones 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

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	330.700 g/mol
XLogP3	5.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	330.043 Da
Monoisotopic Mass	330.043 Da
Topological Polar Surface Area	17.100 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	385.000
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

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