2-Methyl-1,4-benzenedicarboxylic acid - ≥98% , CAS No.5156-01-4

CAS: 5156-01-4 Cat. No.: M303855 Peso molecular: 180.16 Número EC: 805-933-4

GRADE & PURITY ≥98%

Synonyms

F20595 | A22236 | Methylterephthalsaure | mono-methyl terephthalic acid | 2-methylbenzene-1,4-dicarboxylic acid | FT-0739618 | 2-Methyl-1,4-benzenedicarboxylicacid | AKOS006327080 | MFCD09835103 | monomethylterephthalic acid | 2-Methylterephthalic acid, 9

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

F20595 | A22236 | Methylterephthalsaure | mono-methyl terephthalic acid | 2-methylbenzene-1, 4-dicarboxylic acid | FT-0739618 | 2-Methyl-1, 4-benzenedicarboxylicacid | AKOS006327080 | MFCD09835103 | monomethylterephthalic acid | 2-Methylterephthalic acid, 9

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188786
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188786
• Sonrisas canónicas: CC1=C(C=CC(=C1)C(=O)O)C(=O)O
• IUPAC Name: 2-methylterephthalic acid
• InChIKey: UFMBOFGKHIXOTA-UHFFFAOYSA-N
• INCHI: 1S/C9H8O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• Isómeros SMILES: CC1=C(C=CC(=C1)C(=O)O)C(=O)O
• Peso molecular: 180.16
• Reaxy-Rn: 1953686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1953686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Toluenes Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Benzoic acid - Benzoyl - Toluene - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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

Propiedades químicas y físicas

• Índice de refracción: 1.611
• Punto de inflamación (°C): 202.8ºC
• Punto de ebullición (°C): 388.2ºC
• Punto de fusión (°C): 324℃
• Peso molecular: 180.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• 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: 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

Referencias

1. Xinzhao Jiang, Wei Wang, Jincheng Tang, Meng Han, Yichang Xu, Lichen Zhang, Jie Wu, Yiyang Huang, Zhouye Ding, Huiwen Sun, Kun Xi, Yong Gu, Liang Chen.  (2023)  Ligand-Screened Cerium-Based MOF Microcapsules Promote Nerve Regeneration via Mitochondrial Energy Supply.  Advanced Science,      [PMID:38037294] [10.1002/advs.202306780]

2. Qiufan Sun, Yuxiang Zhu, Xiang Zhong, Meng Jiang, Yanchen Fan, Jianfeng Yao.  (2022)  Tuning Photoactive MIL-68(In) by Functionalized Ligands for Boosting Visible-Light Nitrogen Fixation.  ACS Applied Materials & Interfaces,      [PMID:36416066] [10.1021/acsami.2c17007]

3. Guoxiang Yang, Longyang Wang, Chencheng Zhang, Ping Li, Hao Du, Yanjie Mao, Mengyi Qiu, Qiang Li, Derek Hao, Qi Wang.  (2023)  Novel graphene quantum dots modified NH2-MIL-125 photocatalytic composites for effective antibacterial property and mechanism insight.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.123433]

4. Sheng Fan, Xinru Lu, Haoliang Li, Xiaodong Du, Xiaoyu Huang, Yao Ma, Juan Wang, Xueqin Tao, Zhi Dang, Guining Lu.  (2022)  Efficient removal of organophosphate esters by ligand functionalized MIL-101 (Fe): Modulated adsorption and DFT calculations.  CHEMOSPHERE,      [PMID:35561783] [10.1016/j.chemosphere.2022.134881]

5. Jiao-Jiao Cao, Jin-Long Ge, Yan Gao, Bo-Kai Liao.  (2025)  Impact of amino and methyl groups on the loading capacity of UiO-66 for 8-hydroxyquinoline: an in-depth experimental and computational analysis.  RSC Advances,  15  (26): (20570-20588).  [PMID:40530311] [10.1039/D5RA02802G]

6. Wen Li, Kaiming Ge, Ji-Na Hao, Yongsheng Li.  (2025)  Ordered-Pore-Structure Engineering of Dual-Emissive Lanthanide-Based Metal–Organic Frameworks for Boosting Sensing Performance of Tumor Marker.  ANALYTICAL CHEMISTRY,      [PMID:41261802] [10.1021/acs.analchem.5c02857]