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5-(3-Fluorophenyl)-5-oxovaleronitrile , CAS No.898767-18-5

5-(3-Fluorophenyl)-5-oxovaleronitrile , CAS No.898767-18-5

CAS: 898767-18-5 Cat. No.: F1262391 Peso molecular: 191.205 PubChem CID: 24723817

COA

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Storage

Room temperature

Shipped In

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Specifications Nombres e identificadores Documentation Advanced Data Taxonomic Classification Estructura 3D Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Calculadoras de soluciones Reseñas

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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

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas	C1=CC(=CC(=C1)F)C(=O)CCCC#N
IUPAC Name	5-(3-fluorophenyl)-5-oxopentanenitrile
InChIKey	RUQCPSKGUVMJBF-UHFFFAOYSA-N
INCHI	1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)6-1-2-7-13/h3-5,8H,1-2,6H2
Isómeros SMILES	C1=CC(=CC(=C1)F)C(=O)CCCC#N
PubChem CID	24723817
Peso molecular	191.205

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
  - Clase Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Phenylketones
        Level8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Clase	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Aromatic homomonocyclic compound
Descripción	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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	191.200 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	191.075 Da
Monoisotopic Mass	191.075 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	243.000
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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