Homophthalic acid - ≥98% , CAS No.89-51-0

CAS: 89-51-0 Cat. No.: H106943 Molecular Weight: 180.16 Beilstein Registry Number: 1872069 EC Number: 201-913-9

GRADE & PURITY ≥98%

Synonyms

BDBM33525 | SMR000035334 | HMS2404J09 | MFCD00004326 | PB47625 | alpha-Carboxy-o-toluic acid, 2-Carboxyphenylacetic acid | I+/--Carboxy-o-toluic acid | BB 0242413 | HMS1378M18 | 2-(2-Carboxyphenyl)acetic acid | homopthalic acid | 2-Carboxylphenylacetic Ac

Storage

Room temperature

Shipped In

Normal

Overview

A remainder phthalic acid.

Specifications

Synonyms

BDBM33525 | SMR000035334 | HMS2404J09 | MFCD00004326 | PB47625 | alpha-Carboxy-o-toluic acid, 2-Carboxyphenylacetic acid | I+/--Carboxy-o-toluic acid | BB 0242413 | HMS1378M18 | 2-(2-Carboxyphenyl)acetic acid | homopthalic acid | 2-Carboxylphenylacetic Ac

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183822
• Canonical Smiles: C1=CC=C(C(=C1)CC(=O)O)C(=O)O
• IUPAC Name: 2-(carboxymethyl)benzoic acid
• InChIKey: ZHQLTKAVLJKSKR-UHFFFAOYSA-N
• INCHI: 1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
• Isomeric SMILES: C1=CC=C(C(=C1)CC(=O)O)C(=O)O
• WGK Germany: 3
• RTECS: CY1575590
• Molecular Weight: 180.16
• Beilstein: 1872069
• Reaxy-Rn: 1872069
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1872069&ln=

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: Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - 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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dimethylformamide
• Melt Point(°C): 178-182°C
• Molecular Weight: 180.160 g/mol
• XLogP3: 1.600
• 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: 212.000
• 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. Naixin Li, Fang Lei, Xiaoxiao Ji, Luqiao Yin, Ying Shi.  (2021)  Synthesis of self-assembled one-dimensional perovskite nanobelt passivated by homophthalic acid and application in WLED.  JOURNAL OF LUMINESCENCE,      [PMID:] [10.1016/j.jlumin.2021.118531]

2. Hang Chen, Xuelin Dong, Kaide Ou, Xin Cong, Yonggui Liao, Yajiang Yang, Hong Wang.  (2024)  A pH-responsive dual-emission composite for fast detection of BAs and visual monitoring seafood freshness with large luminescence color difference.  TALANTA,      [PMID:39357405] [10.1016/j.talanta.2024.126946]

3. Yuting Zhang, Xinmiao Qi, Qiang Ma, Jie Li, Xin Guo, Jianzheng Qiao, Yiqiang Wu.  (2025)  Fluorescent β-cyclodextrin-based hydrogel for enhanced adsorption and fluorescence detection of malachite green.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.132065]

4. Tian Zhao, Shilin Peng, Jiangrong Yu, Jiayao Chen, Fuli Luo, Kar Keng Lim, Hafiz Hamsan, Nurul Syakirah Nazri.  (2025)  Study on the effect of different shapes of HKUST-1 based cellulose battery separators on the performance of zinc batteries.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2025.118066]