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Methyl 3-(3-Cyanophenyl)Acrylate - ≥96%, high purity , CAS No.52116-81-1

COA

Grade & Purity:

≥96%

Cas Number: 52116-81-1
Molecular Weight: 187.19
PubChem CID: 13415097

In stock

Item Number

M727480

Grouped product items
SKU	Size	Availability	Price	Qty
M727480-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$47.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Cinnamic acids and derivatives
    - Subclass Cinnamic acid esters

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives
Subclass	Cinnamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Cinnamic acid esters
Alternative Parents	Styrenes Benzonitriles Fatty acid esters Methyl esters Enoate esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Cinnamic acid ester - Benzonitrile - Styrene - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
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 (E)-3-(3-cyanophenyl)prop-2-enoate
INCHI	InChI=1S/C11H9NO2/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12/h2-7H,1H3/b6-5+
InChIKey	BQJYULBYGRTLPZ-AATRIKPKSA-N
Smiles	COC(=O)C=CC1=CC(=CC=C1)C#N
Isomeric SMILES	COC(=O)/C=C/C1=CC(=CC=C1)C#N
PubChem CID	13415097
Molecular Weight	187.19

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	187.190 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	187.063 Da
Monoisotopic Mass	187.063 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	274.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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