1,3-Phenylenediacetic Acid - ≥98% , CAS No.19806-17-8

CAS: 19806-17-8 Cat. No.: P160303 Molecular Weight: 194.19 Beilstein Registry Number: 9(3)4294 EC Number: 243-332-3 PubChem CID: 29788

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183107
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183107
• Canonical Smiles: C1=CC(=CC(=C1)CC(=O)O)CC(=O)O
• IUPAC Name: 2-[3-(carboxymethyl)phenyl]acetic acid
• InChIKey: GDYYIJNDPMFMTB-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=CC(=CC(=C1)CC(=O)O)CC(=O)O
• WGK Germany: 3
• RTECS: AJ2780000
• PubChem CID: 29788
• Molecular Weight: 194.19
• Beilstein: 9(3)4294
• Reaxy-Rn: 2616749

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• 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 Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Solublitiy in methanol is almost transparency.
• Melt Point(°C): 172-178℃
• Molecular Weight: 194.180 g/mol
• XLogP3: 1.000
• 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 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 202.000
• 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

References

1. Panpan Yang, Yifei Wu, Kunxin Wang, Sheng Lu, Yuemiao Zhang, Junxi Wan, Kun Wu, Jun Shi.  (2025)  Enhanced intrinsic thermal conductivity of liquid crystalline polyester through monomer structure optimization in main chains.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D5TC00061K]