3-Oxo-1,2-benziodoxole-1-(3H)-carbonitrile - ≥95% , CAS No.172876-96-9

Name: 3-Oxo-1,2-benziodoxole-1-(3H)-carbonitrile - ≥95% , CAS No.172876-96-9
Brand: Aladdin Scientific
SKU: O587651
Availability: InStock

CAS: 172876-96-9 Cat. No.: O587651 Molecular Weight: 273.03 EC Number: 895-621-4 PubChem CID: 390370

COA

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3-Oxo-1,2-benziodoxole-1-(3H)-carbonitrile - ≥95% CAS No(172876-96-9) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥95%

Synonyms

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(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

≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C,Protected from light,Argon charged,Desiccated Ships Wet ice 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

Synonyms

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Canonical Smiles	C1=CC=C2C(=C1)C(=O)OI2C#N
IUPAC Name	3-oxo-1λ3,2-benziodoxole-1-carbonitrile
InChIKey	AOTJNSUBRSAHHW-UHFFFAOYSA-N
INCHI	1S/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H
Isomeric SMILES	C1=CC=C2C(=C1)C(=O)OI2C#N
PubChem CID	390370
Molecular Weight	273.03

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.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organohalogen compounds
  - Class Aryl halides
    - Subclass Aryl iodides

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Aryl halides
Subclass	Aryl iodides
Intermediate Tree Nodes	Not available
Direct Parent	Aryl iodides
Alternative Parents	Benzenoids Carboxylic acid salts Oxacyclic compounds Monocarboxylic acids and derivatives Cyanogens Organopnictogen compounds Organooxygen compounds Organoiodides Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Aryl iodide - Benzenoid - Carboxylic acid salt - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Cyanogen - Organoheterocyclic compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as aryl iodides. These are organic compounds containing the acyl iodide functional 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

Associated Targets(Human)

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
H2514068	Certificate of Analysis	Oct 25, 2023	O587651
K2316462	Certificate of Analysis	Oct 25, 2023	O587651
K2316463	Certificate of Analysis	Oct 25, 2023	O587651
K2316464	Certificate of Analysis	Oct 25, 2023	O587651
K2316465	Certificate of Analysis	Oct 25, 2023	O587651

Sensitivity	Light、Moisture sensitive
Molecular Weight	273.030 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	272.929 Da
Monoisotopic Mass	272.929 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	257.000
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