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3-Cyano-3-phenylpropanoic acid - ≥97%, high purity , CAS No.14387-18-9

COA

Grade & Purity:

≥97%

Cas Number: 14387-18-9
Molecular Weight: 175.19
PubChem CID: 11194625

In stock

Item Number

C725683

Grouped product items
SKU	Size	Availability	Price	Qty
C725683-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$109.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Phenylpropanoic acids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanoic acids
Alternative Parents	Benzene and substituted derivatives Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-phenylpropanoic-acid - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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	3-cyano-3-phenylpropanoic acid
INCHI	InChI=1S/C10H9NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)
InChIKey	GMPNSKPTQXVWAF-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(CC(=O)O)C#N
Isomeric SMILES	C1=CC=C(C=C1)C(CC(=O)O)C#N
PubChem CID	11194625
Molecular Weight	175.19

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	175.180 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	175.063 Da
Monoisotopic Mass	175.063 Da
Topological Polar Surface Area	61.100 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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