4′-Hydroxy-4-biphenylcarboxylic acid - ≥98% , CAS No.58574-03-1

CAS: 58574-03-1 Cat. No.: H115526 Molecular Weight: 214.22 EC Number: 628-295-7

GRADE & PURITY ≥98%

Synonyms

4-(4-Hydroxyphenyl)benzoic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-Hydroxyphenyl)benzoic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189381
• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)O)C(=O)O
• IUPAC Name: 4-(4-hydroxyphenyl)benzoic acid
• InChIKey: JTGCXYYDAVPSFD-UHFFFAOYSA-N
• INCHI: 1S/C13H10O3/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8,14H,(H,15,16)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 214.22
• Reaxy-Rn: 3031781
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3031781&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoic acid - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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)

ADH5 Tchem Alcohol dehydrogenase class III (96 Activities)

Discover Target: ADH5

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

Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

Discover Target: Ttr

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

E2 Human papillomavirus regulatory protein E2 (38 Activities)

Discover Target: E2

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

Helicobacter pylori (3113 Activities)

Explore this target

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

Staphylococcus aureus (210822 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

• Melt Point(°C): 295°C
• Molecular Weight: 214.220 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.063 Da
• Monoisotopic Mass: 214.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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. Fei Wang, Jinghua Zhao, Yi Li, Wei Liu, Hongkun Li, Yonggang Yang.  (2023)  Colorful patterned polyacrylate films prepared using cholesteric liquid-crystalline mixtures with a smectic order.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2023.2182925]

2. Shengbo Zhu, Wei Li, Bingyang Lu, Weixing Chen, Wenzhi Zhang, Xiaoling Niu, Xinbing Chen, Zhongwei An.  (2020)  Evaluation of mesomorphic and thermal stabilities for terminal epoxy liquid crystals.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.113955]

3. Shengbo Zhu, Yangyang Zhu, Jin Chigan, Yuqiao Fu, Qiang Weng, Xiaoling Niu, Weixing Chen, Ran Chen, Xinbing Chen, Zhongwei An.  (2019)  The effect of terminal epoxy modification on the mesomorphic and thermal stability of biphenyl ester liquid crystals.  LIQUID CRYSTALS,      [PMID:] [10.1080/02678292.2019.1613693]

4. Shengbo Zhu, Jin Chigan, Wei Li, Jingyu Yang, Weixing Chen, Wenzhi Zhang, Xiaoling Niu, Xinbing Chen, Zhongwei An.  (2019)  The effect of intermolecular actions on the mesomorphic properties of alkenoxy biphenyl-based liquid crystals.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2019.111880]

5. Hailong Wang, Lele Zhao, Xueqiang Liu, Jing Xu, Wenlong Hou, Jianmin Wang, Enfang He, Ruijun Zhang, Haiquan Zhang.  (2016)  Novel hydrogen bonding composite based on copper phthalocyanine/perylene diimide derivatives p-n heterojunction with improved photocatalytic activity.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2016.11.014]

6. Zhongchen Yang, Shengbo Zhu, Yongliang Liu, Xiaoling Niu, Ran Chen, Yilin Su, Jinhu Yuan, Wenzhi Zhang, Xinbing Chen, Zhongwei An.  (2024)  Effect of Functional Group Positional Isomerization on the Mesomorphic Properties and Thermal Stability of Biphenyl Ester Liquid Crystals.  ChemistrySelect,  9  (1): (e202302977).  [PMID:] [10.1002/slct.202302977]