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3'-Cyano-3-(1,3-dioxan-2-YL)propiophenone , CAS No.898756-70-2

3'-Cyano-3-(1,3-dioxan-2-YL)propiophenone , CAS No.898756-70-2

Name: 3'-Cyano-3-(1,3-dioxan-2-YL)propiophenone , CAS No.898756-70-2
Brand: Aladdin Scientific
SKU: C1243375
Availability: InStock

CAS: 898756-70-2 Cat. No.: C1243375 Molecular Weight: 245.278 PubChem CID: 24727946

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

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Names and Identifiers

Canonical Smiles	C1COC(OC1)CCC(=O)C2=CC=CC(=C2)C#N
IUPAC Name	3-[3-(1,3-dioxan-2-yl)propanoyl]benzonitrile
InChIKey	XPIWAIAJDKHREO-UHFFFAOYSA-N
INCHI	1S/C14H15NO3/c15-10-11-3-1-4-12(9-11)13(16)5-6-14-17-7-2-8-18-14/h1,3-4,9,14H,2,5-8H2
Isomeric SMILES	C1COC(OC1)CCC(=O)C2=CC=CC(=C2)C#N
PubChem CID	24727946
Molecular Weight	245.278

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 Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Butyrophenones Benzoyl derivatives Benzonitriles Aryl alkyl ketones 1,3-dioxanes Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - Acetal - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Aldehyde - Organopnictogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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	245.270 g/mol
XLogP3	1.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	245.105 Da
Monoisotopic Mass	245.105 Da
Topological Polar Surface Area	59.300 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	327.000
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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