5-Hydroxyisophthalic Acid - ≥98% , CAS No.618-83-7

CAS: 618-83-7 Cat. No.: H123715 분자식: C₈H₆O₅ 분자량: 182.13 Beilstein Registry Number: 2693561 EC 번호: 210-565-7

GRADE & PURITY ≥98%

Synonyms

QNVNLUSHGRBCLO-UHFFFAOYSA- | 95UD7B188K | 5-HIPA | Z104477544 | AC-11758 | W-105086 | 5-Hydoxyisophthalic acid | AKOS000120371 | EC 210-565-7 | EINECS 210-565-7 | NSC 302088 | SY006430 | EN300-20270 | 4-10-00-02098 (Beilstein Handbook Reference) | MFCD000

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

QNVNLUSHGRBCLO-UHFFFAOYSA- | 95UD7B188K | 5-HIPA | Z104477544 | AC-11758 | W-105086 | 5-Hydoxyisophthalic acid | AKOS000120371 | EC 210-565-7 | EINECS 210-565-7 | NSC 302088 | SY006430 | EN300-20270 | 4-10-00-02098 (Beilstein Handbook Reference) | MFCD000

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488184269
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184269
• 정식 스마일: C1=C(C=C(C=C1C(=O)O)O)C(=O)O
• IUPAC Name: 5-hydroxybenzene-1,3-dicarboxylic acid
• InChIKey: QNVNLUSHGRBCLO-UHFFFAOYSA-N
• INCHI: 1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
• 이성체 SMILES: C1=C(C=C(C=C1C(=O)O)O)C(=O)O
• WGK 독일: 2
• RTECS: CZ4280000
• 분자량: 182.13
• Beilstein: 2693561
• Reaxy-Rn: 2693561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2693561&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: M-phthalic acid and derivatives
• Alternative Parents: Hydroxybenzoic acid derivatives Benzoic acids Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Hydroxybenzoic acid - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
• 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

화학 및 물리적 특성

• 녹는점(°C): 298-302°C
• 분자량: 182.130 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 182.022 Da
• Monoisotopic Mass: 182.022 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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

참고 문헌

1. Yuan Liu, Binghui Xue, Jiadong Chen, Yuyan Lai, Panchao Yin.  (2023)  The Coordination Nanocages-Integrated Polymer Brush Networks for Flexible Microporous Membranes with Exceptional H2/CO2 Separation Performance.  MACROMOLECULAR RAPID COMMUNICATIONS,  44  (24): (2300477).  [PMID:37814593] [10.1002/marc.202300477]

2. Yifei Wu, Kun Wu, Fei Xiao, Enxiang Jiao, Jun Shi, Mangeng Lu.  (2023)  High thermal conductivity and excellent mechanical properties of liquid crystal co-polyester based on hydron bond.  JOURNAL OF APPLIED POLYMER SCIENCE,  140  (25): (e53951).  [PMID:] [10.1002/app.53951]

3. Wenjuan Fan, Hui Chang, Wenju Pang, Yufeng Li, Chuanhai Xiao, Yan Jiang, Zhiqiang Jiang, Guangfu Yin.  (2023)  Ultra-thin nanosheet assembled 3D honeycomb-like Zn0.5Cd0.5S for boosting photocatalytic H2 evolution.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2023.123102]

4. Zhenzhen Wang, Zhiyong Li, Huiyong Wang, Yang Zhao, Qingchun Xia, Jikuan Qiu, Jianji Wang.  (2022)  Regulating the Pore Microenvironment of Microporous Metal–Organic Frameworks for Efficient Adsorption of Low-Concentration Ammonia.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.2c02944]

5. Hui-Chao GUAN, Xiao-Tong SONG, Gui-Bao LIU, Shu-Mei YUE.  (2022)  Syntheses, Crystal Structures and DNA-Binding Properties of Zn(II) and Mn(II) Complexes Based on Imidazole Derivatives and Carboxylic Acid.  CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,      [PMID:] [10.14102/j.cnki.0254-5861.2011-3363]

6. Liying Guo, Jinghua Du, Chengbin Li, Gaohong He, Yonghou Xiao.  (2021)  Facile synthesis of hierarchical micro-mesoporous HKUST-1 by a mixed-linker defect strategy for enhanced adsorptive removal of benzothiophene from fuel.  FUEL,      [PMID:] [10.1016/j.fuel.2021.120955]

7. Geng Liu, Shuang Wang, Tiejun Mao, Fengxiang Liu, Xu Wang, Jinsheng Li, Di Wang.  (2020)  High temperature all-solid flexible supercapacitor based on novel cross-linked polybenzimidazole electrolyte.  Journal of Energy Storage,      [PMID:] [10.1016/j.est.2020.101901]

8. Tiejun Mao, Hao Chen, Jinsheng Li, Fengxiang Liu, Xu Wang, Shuang Wang.  (2020)  Hydroxypolybenzimidazole Electrolyte with Excellent Stability for High Power Density All-Solid-State Supercapacitors.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.9b02421]

9. Xu Wang, Shuang Wang, Chang Liu, Jinsheng Li, Fengxiang Liu, Xue Tian, Hao Chen, Tiejun Mao, Jingmei Xu, Zhe Wang.  (2018)  Cage-like cross-linked membranes with excellent ionic liquid retention and elevated proton conductivity for HT-PEMFCs.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2018.06.197]

10. Fengxiang Liu, Shuang Wang, Jinsheng Li, Xue Tian, Xu Wang, Hao Chen, Zhe Wang.  (2017)  Polybenzimidazole/ionic-liquid-functional silica composite membranes with improved proton conductivity for high temperature proton exchange membrane fuel cells.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2017.07.026]

11. Liang Fenglan, Lu Kuan, Yan Jingjing, Lin Weijie, Ding Wanqiu, Lu Husheng, Lin Dongting, Sakiyama Hiroshi, Ma Deyun, Qin Liang.  (2016)  Hydrostable coordination polymers of a methyl-functionalized 4,4′-bipyridine ligand: structure, stability, magnetic and luminescent properties.  TRANSITION METAL CHEMISTRY,  41  (5): (489-498).  [PMID:] [10.1007/s11243-016-0044-5]

12. Xiaofang Liu, Wenxia Tian, Huan Liu, Yi Ma, Danqun Huo, Changjun Hou.  (2024)  A quenched fluorescence sensor array based on bis-lanthanide metal–organic framework for acetaldehyde detection and Baijiu discrimination.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:38991618] [10.1016/j.saa.2024.124797]

13. Panpan Yang, Yifei Wu, Kunxin Wang, Hui Yang, Junxi Wan, Kun Wu, Peiwei Hong, Jun Shi.  (2024)  Enhanced intrinsic thermal conductivity of liquid crystalline polyester dispersed films through hydrogen bond interaction.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.127423]

14. Xianfeng Guan, Wanzhen Wu, Shuyu Zhang, Guangpeng Ma, Xinpu Zhou, Cuicui Li, Di Yu, Yu Luo, Shuang Wang.  (2024)  High hydrogen-bond density polymeric ionic liquid composited high temperature proton exchange membrane with exceptional long-term fuel cell performance.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2024.123523]

15. Han Chen, Yuqi Liu, Tong Yan, Qi Wang, Nanhao Jin, Xinying Wang, Xiaoming Liu, Yue Zhao, Yuebin Feng, Huilong Luo, Wei Li.  (2024)  Iron complexes synthesized from FeOCl with carboxylic acid based ligands as Fenton-like catalysts for the highly efficient degradation of organic dyes over a wide pH range.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2024.135697]

16. Shufang Zhou, Jintong Xu, Jiayi Wang, Nurimangul Muntiza, Qiliang Deng.  (2025)  Photochemical Transformation of Metal–Organic Frameworks Constructed by 5-Boronobenzene-1, 3-Dicarboxylic Acid, and Zinc Sulfate for Dynamic Information Encryption.  Small,      [PMID:39935143] [10.1002/smll.202410939]

17. Xiaojing Mao, Huachang Li, Yehong Shi, Jiemin Liu, Lijun Kuai, Jijun Liu, Yan Han, Yuexi Huang, Haijiao Xie.  (2025)  Two Zn-based metal-organic frameworks constructed with the mixed ligands for fluorescence detection of Cu2+ and Co2+.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.141608]

18. Limin Duan, Huihao Jiang, Borui Cai, Wenhao Wu, Daohui Lin, Kun Yang.  (2023)  Regulating defect density of iron based metal–organic frameworks by defective ligands functionalization to enhance fenton-like activity and stability.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.147768]

19. Runze Jin, Baosheng Xu, Lijie Qu.  (2025)  Defect-Engineered Ce-MOFs: Synergistic Radical Scavenging and Mechanical Reinforcement for Gamma Radiation-Resistant Epoxy Composites.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2025.111504]