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3-(2-Carboxyphenyl)propionic acid - ≥99%, high purity , CAS No.776-79-4

COA

Grade & Purity:

≥99%

Cas Number: 776-79-4
Molecular Weight: 194.18
MDL number: MFCD00016550
PubChem CID: 226294
PubChem SID: 504757953

In stock

Item Number

C139262

Grouped product items
SKU	Size	Availability	Price
C139262-100mg	100mg	3	$20.90
C139262-250mg	250mg	3	$39.90
C139262-1g	1g	2	$122.90
C139262-5g	5g	1	$551.90

Basic Description

Synonyms	2-(2-carboxyethyl) benzoic acid \| VEEXBQLWMFMATJ-UHFFFAOYSA-N \| 2-(2-carboxyethyl)benzoicacid \| MB00245 \| AKOS005216393 \| MFCD00016550 \| DTXSID10280376 \| SCHEMBL29062 \| 2-(2-carboxyethyl)benzoic acid \| 2-(2-carboxyethyl)-benzoic acid \| A839161 \| DS-12917
Specifications & Purity	≥99%
Shipped In	Normal
Product Description	3-(2-Carboxyphenyl)propionic acid (2-(2-carboxyethyl)benzoic acid) is an aromatic acid that undergoes cyclization to generate 1-indanone on heating. It is formed during the reaction of β-tetralone with KO2 in toluene

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	Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3-phenylpropanoic-acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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

Pubchem Sid	504757953
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757953
IUPAC Name	2-(2-carboxyethyl)benzoic acid
INCHI	InChI=1S/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey	VEEXBQLWMFMATJ-UHFFFAOYSA-N
Smiles	C1=CC=C(C(=C1)CCC(=O)O)C(=O)O
Isomeric SMILES	C1=CC=C(C(=C1)CCC(=O)O)C(=O)O
WGK Germany	3
Molecular Weight	194.18
Reaxy-Rn	2050926
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050926&ln=

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

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Analytical Chart:

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7 results found

Lot Number	Certificate Type	Date	Item
K2307148	Certificate of Analysis	Nov 14, 2023	C139262
K2307430	Certificate of Analysis	Nov 14, 2023	C139262
K2307135	Certificate of Analysis	Nov 14, 2023	C139262
K2307423	Certificate of Analysis	Nov 14, 2023	C139262
K2307420	Certificate of Analysis	Nov 14, 2023	C139262
K2307425	Certificate of Analysis	Nov 14, 2023	C139262
K2307424	Certificate of Analysis	Nov 14, 2023	C139262

Chemical and Physical Properties

Melt Point(°C)	166-168 °C
Molecular Weight	194.180 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	194.058 Da
Monoisotopic Mass	194.058 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224.000
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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