Metronidazole - ≥96% , CAS No.1071125-59-1

CAS: 1071125-59-1 Cat. No.: B299758 Fórmula: C₂₇H₁₈O₉ Peso molecular: 486.43

GRADE & PURITY ≥96%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥96%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥96%

Nomes e identificadores

• Pubchem Sid: 504772688
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772688
• Sorrisos canónicos: C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)C(=O)O)OC4=CC=C(C=C4)C(=O)O
• IUPAC Name: 4-[3,5-bis(4-carboxyphenoxy)phenoxy]benzoic acid
• InChIKey: PNPPEOGLIXXLAG-UHFFFAOYSA-N
• INCHI: 1S/C27H18O9/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
• SMILES isoméricas: C1=CC(=CC=C1C(=O)O)OC2=CC(=CC(=C2)OC3=CC=C(C=C3)C(=O)O)OC4=CC=C(C=C4)C(=O)O
• Peso molecular: 486.43
• Reaxy-Rn: 23177474
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23177474&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Propriedades químicas e físicas

• Peso molecular: 486.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 486.095 Da
• Monoisotopic Mass: 486.095 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 634.000
• 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

Referências

1. Xiaoqing Song, Shiyue Zhang, Qian He, Wangjun Liu, Hongxin Gao, Zhonglin Luo, Biaobing Wang.  (2026)  Constructing dual-light-excited epoxy-based afterglow material with high-brightness and long-duration suitable for application in harsh environments.  POLYMER,      [PMID:] [10.1016/j.polymer.2026.129613]

2. Yawei Gu, Bingbo Shen, Jingxian Hua, Fuan Guo, Haiqian Lian, Zemin Li, Chen Zhang, Chenkai Gu, Jianbo Hu, Lili Fan, Rujing Hou, Hao Wang, Yichang Pan, Weihong Xing.  (2026)  Shape-based sieving of hexane isomers in liquid-phase by a scalable metal–organic framework.  AICHE JOURNAL,      [PMID:] [10.1002/aic.70591]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1071125-59-1, the molecular formula is C27H18O9, and the molecular weight is 486.43 g/mol. InChIKey PNPPEOGLIXXLAG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.