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3-Cyano-4-ethoxybenzoic acid - ≥95%, high purity , CAS No.258273-32-4

COA

Grade & Purity:

≥95%

Cas Number: 258273-32-4
Molecular Weight: 191.18
PubChem CID: 17902937

In stock

Item Number

C729105

Grouped product items
SKU	Size	Availability	Price	Qty
C729105-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$100.90
C729105-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$241.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Phenoxy compounds Phenol ethers Benzoyl derivatives Benzonitriles Alkyl aryl ethers Nitriles Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Phenoxy compound - Benzonitrile - Benzoyl - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonitrile - Nitrile - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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	3-cyano-4-ethoxybenzoic acid
INCHI	InChI=1S/C10H9NO3/c1-2-14-9-4-3-7(10(12)13)5-8(9)6-11/h3-5H,2H2,1H3,(H,12,13)
InChIKey	PNGOHGRLVRKADR-UHFFFAOYSA-N
Smiles	CCOC1=C(C=C(C=C1)C(=O)O)C#N
Isomeric SMILES	CCOC1=C(C=C(C=C1)C(=O)O)C#N
Alternate CAS	258273-32-4
PubChem CID	17902937
Molecular Weight	191.18

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	191.180 g/mol
XLogP3	1.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	191.058 Da
Monoisotopic Mass	191.058 Da
Topological Polar Surface Area	70.300 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	255.000
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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