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· · COA & SDS available for every product · Same-day shipping on in-stock items Phenylmalonic acid - ≥98% , CAS No.2613-89-0
Synonyms
alpha-Carboxyphenylacetic acid | Phenylpropanedioc acid | .alpha.-Carboxyphenylacetic acid | 92EX195E1G | 1H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonate | Toluene-.alpha.,.alpha.-dicarboxylic acid | NSC 41697 | Toluene-alpha,al
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Why this grade ≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
alpha-Carboxyphenylacetic acid | Phenylpropanedioc acid | .alpha.-Carboxyphenylacetic acid | 92EX195E1G | 1H-Pyrazol-4-ol, 4-(2,4-dichlorobenzoyl)-1,3-dimethyl-, p-toluenesulfonate | Toluene-.alpha.,.alpha.-dicarboxylic acid | NSC 41697 | Toluene-alpha,al
Specifications & Purity
≥98%
Names and Identifiers Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488185168
Canonical Smiles
C1=CC=C(C=C1)C(C(=O)O)C(=O)O
IUPAC Name
2-phenylpropanedioic acid
InChIKey
WWYDYZMNFQIYPT-UHFFFAOYSA-N
INCHI
1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
Isomeric SMILES
C1=CC=C(C=C1)C(C(=O)O)C(=O)O
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048729&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Benzenoids Class Benzene and substituted derivatives Subclass Not available Intermediate Tree Nodes Not available Direct Parent Benzene and substituted derivatives Alternative Parents Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic homomonocyclic compounds Substituents 1,3-dicarbonyl compound - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. External Descriptors Not available Data sources 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.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Melt Point(°C) 149-152°C Molecular Weight 180.160 g/mol XLogP3 1.200 Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4 Rotatable Bond Count 3 Exact Mass 180.042 Da Monoisotopic Mass 180.042 Da Topological Polar Surface Area 74.600 Ų Heavy Atom Count 13 Formal Charge 0 Complexity 192.000 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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