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Methyl 4-(cyanoacetyl)benzoate - 98%, high purity , CAS No.69316-08-1

COA

Grade & Purity:

≥98%

Cas Number: 69316-08-1
Molecular Weight: 203.19
MDL number: MFCD00015378
PubChem CID: 736021

In stock

Item Number

M123309

Grouped product items
SKU	Size	Availability	Price	Qty
M123309-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$26.90
M123309-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$97.90

Discover Methyl 4-(cyanoacetyl)benzoate by Aladdin Scientific in 98% for only $26.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	BP-12960 \| FT-0628582 \| Methyl 4-cyanoacettylbenzoate \| AM1145 \| Methyl 4-(cyanoacetyl)benzoate \| SY110302 \| methyl 4-cyanoacetylbenzoate \| methyl-4-(cyanoacetyl)benzoate \| MFCD00015378 \| Methyl 4-(cyanoacetyl)benzoate, 98% \| AKOS015890036 \| methyl 4-(2-c
Specifications & Purity	≥98%
Shipped In	Normal

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	Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic 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

Names and Identifiers

IUPAC Name	methyl 4-(2-cyanoacetyl)benzoate
INCHI	InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
InChIKey	CTZGTFNYYYZXTE-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC=C(C=C1)C(=O)CC#N
Isomeric SMILES	COC(=O)C1=CC=C(C=C1)C(=O)CC#N
WGK Germany	3
Molecular Weight	203.19
Reaxy-Rn	2375734
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2375734&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	171-173°C
Molecular Weight	203.190 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	203.058 Da
Monoisotopic Mass	203.058 Da
Topological Polar Surface Area	67.200 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	294.000
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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