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6-(2-Iodophenyl)-6-oxohexanenitrile , CAS No.898768-03-1

6-(2-Iodophenyl)-6-oxohexanenitrile , CAS No.898768-03-1

Name: 6-(2-Iodophenyl)-6-oxohexanenitrile , CAS No.898768-03-1
SKU: I1270657
Availability: InStock

CAS: 898768-03-1 Cat. No.: I1270657 Summenformel: C₁₂H₁₂INO Molekulargewicht: 313.138 PubChem CID: 24723855

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Specifications Namen und Kennungen Documentation Advanced Data Taxonomic Classification 3D-Struktur Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm) Chemische und physikalische Eigenschaften Lösungsrechner Bewertungen

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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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

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Namen und Kennungen

Kanonisches Lächeln	C1=CC=C(C(=C1)C(=O)CCCCC#N)I
IUPAC Name	6-(2-iodophenyl)-6-oxohexanenitrile
InChIKey	NEYGRIUSOSAKRI-UHFFFAOYSA-N
INCHI	1S/C12H12INO/c13-11-7-4-3-6-10(11)12(15)8-2-1-5-9-14/h3-4,6-7H,1-2,5,8H2
Isomere SMILES	C1=CC=C(C(=C1)C(=O)CCCCC#N)I
PubChem CID	24723855
Molekulargewicht	313.138

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
  - Klasse Organooxygen compounds
    - Subclass Carbonyl compounds
      - Ebene5 Ketones
        Ebene6 Aryl ketones
        Ebene7 Phenylketones
        Ebene8 Alkyl-phenylketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Klasse	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Butyrophenones Benzoyl derivatives Aryl alkyl ketones Iodobenzenes Aryl iodides Vinylogous halides Nitriles Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Nitrile - Carbonitrile - Organoiodide - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
Beschreibung	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-Struktur

Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)

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

Analytical Chart:

Chemische und physikalische Eigenschaften

Molekulargewicht	313.130 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	312.996 Da
Monoisotopic Mass	312.996 Da
Topological Polar Surface Area	40.900 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	256.000
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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