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Acetylmalononitrile - 98%, high purity , CAS No.1187-11-7

COA

Grade & Purity:

≥98%

Cas Number: 1187-11-7
Molecular Weight: 108.1
MDL number: MFCD00129155
PubChem CID: 3457331
PubChem SID: 504762568

In stock

Item Number

A472216

Grouped product items
SKU	Size	Availability	Price
A472216-250mg	250mg	3	$60.90
A472216-1g	1g	3	$167.90
A472216-5g	5g	2	$467.90

Basic Description

Synonyms	2-Acetylmalononitrile \| Acetylmalononitrile, 98% \| FT-0693015 \| AKOS026730714 \| J-003874 \| InChI=1/C5H4N2O/c1-4(8)5(2-6)3-7/h5H,1H \| 2-acetylpropanedinitrile \| Acetylmalononitrile \| MFCD00129155 \| SCHEMBL6155982 \| Propanedinitrile, acetyl- \| DTXSID3039266
Specifications & Purity	≥98%
Product Description	Description Acetylmalononitrile is a malonitrile derivative and its rate accelerating effect on 2,2,6,6-tetramethylpiperidinyloxy (TEMPO)-mediated living free radical polymerization (LFRP) is reported.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Ketones
Alternative Parents	Nitriles Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Ketone - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
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

Names and Identifiers

Pubchem Sid	504762568
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504762568
IUPAC Name	2-acetylpropanedinitrile
INCHI	InChI=1S/C5H4N2O/c1-4(8)5(2-6)3-7/h5H,1H3
InChIKey	FGRLXMNNTHBYKL-UHFFFAOYSA-N
Smiles	CC(=O)C(C#N)C#N
Isomeric SMILES	CC(=O)C(C#N)C#N
Molecular Weight	108.1
Reaxy-Rn	1748631
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1748631&ln=

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

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

Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
A2404105	Certificate of Analysis	Nov 24, 2023	A472216
A2404107	Certificate of Analysis	Nov 24, 2023	A472216
A2404497	Certificate of Analysis	Nov 24, 2023	A472216
A2404106	Certificate of Analysis	Nov 24, 2023	A472216
A2404108	Certificate of Analysis	Nov 24, 2023	A472216
A2404487	Certificate of Analysis	Nov 24, 2023	A472216

Chemical and Physical Properties

Melt Point(°C)	138-141° C (lit.)
Molecular Weight	108.100 g/mol
XLogP3	-0.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	108.032 Da
Monoisotopic Mass	108.032 Da
Topological Polar Surface Area	64.700 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	173.000
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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