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4-Cyanophenyl 4-ethylbenzoate - ≥99%, high purity , CAS No.56131-48-7

COA

Grade & Purity:

≥99%

Cas Number: 56131-48-7
Molecular Weight: 251.28
MDL number: MFCD00429470
PubChem CID: 583727

In stock

Item Number

C770629

Grouped product items
SKU	Size	Availability	Price
C770629-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$28.90
C770629-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$87.90
C770629-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$347.90

Basic Description

Specifications & Purity	≥99%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Depsides and depsidones

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Depsides and depsidones
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Depsides and depsidones
Alternative Parents	Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzonitrile - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
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	(4-cyanophenyl) 4-ethylbenzoate
INCHI	InChI=1S/C16H13NO2/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h3-10H,2H2,1H3
InChIKey	ULFIAHFQEURGOU-UHFFFAOYSA-N
Smiles	CCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
Isomeric SMILES	CCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
PubChem CID	583727
Molecular Weight	251.28

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	251.280 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	251.095 Da
Monoisotopic Mass	251.095 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	341.000
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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