3-Carboxy-4-fluorophenylboronic acid（contains varying amounts of Anhydride） - ≥97% , CAS No.872460-12-3

CAS: 872460-12-3 Cat. No.: C104194 Peso molecular: 183.93 Número EC: 677-209-4

GRADE & PURITY ≥97%

Synonyms

4-fluoro-3-carboxyphenylboronic acid | EN300-127589 | AM804457 | DTXSID20376835 | C2945 | DS-1793 | DGORTXQWDDXSIQ-UHFFFAOYSA-N | A842050 | AKOS000285059 | 3-Carboxy-4-fluorophenylboronic acid | 3-Carboxy-4-fluorophenylboronicacid | FT-0645002 | J-512159

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-fluoro-3-carboxyphenylboronic acid | EN300-127589 | AM804457 | DTXSID20376835 | C2945 | DS-1793 | DGORTXQWDDXSIQ-UHFFFAOYSA-N | A842050 | AKOS000285059 | 3-Carboxy-4-fluorophenylboronic acid | 3-Carboxy-4-fluorophenylboronicacid | FT-0645002 | J-512159

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light, Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761731
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761731
• Sonrisas canónicas: B(C1=CC(=C(C=C1)F)C(=O)O)(O)O
• IUPAC Name: 5-borono-2-fluorobenzoic acid
• InChIKey: DGORTXQWDDXSIQ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BFO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
• Isómeros SMILES: B(C1=CC(=C(C=C1)F)C(=O)O)(O)O
• Peso molecular: 183.93
• Reaxy-Rn: 20535552
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20535552&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Boronic acid derivative - Boronic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic metalloid salt - Organohalogen compound - Organooxygen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organoboron compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

• Sensibilidad: light sensitive
• Punto de fusión (°C): 196-219°C
• Peso molecular: 183.930 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 184.034 Da
• Monoisotopic Mass: 184.034 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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

XLogP3

Referencias

1. Qin Tingting, Yan Libiao, Wang Xin, Lin Siqi, Zeng Qingbing.  (2021)  Glucose-Responsive Polyelectrolyte Complexes Based on Dendritic Mesoporous Silica for Oral Insulin Delivery.  AAPS PHARMSCITECH,  22  (7): (1-13).  [PMID:34426942] [10.1208/s12249-021-02088-6]

2. Xiang Chen, Haojie Yu, Li Wang, Di Shen, Bilal ul Amin, Jingyi Feng, Qian Zhang, Wei Xiong.  (2021)  Microneedle Patch Prepared from a Hydrogel by a Mild Method for Insulin Delivery.  ChemNanoMat,  7  (11): (1230-1240).  [PMID:] [10.1002/cnma.202100288]

3. Renlu Han, Keqi Tang, Yafei Hou, Jiancheng Yu, Chenlu Wang, You Wang.  (2020)  Fabrication of core/shell/shell structure nanoparticle with anticancer drug and dual-photosensitizer co-loading for synergistic chemotherapy and photodynamic therapy.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2020.110049]

4. Siwei Liang, Hangping Chen, Yu Chen, Ahamd Ali, Shun Yao.  (2024)  Multi-dynamic-bond cross-linked antibacterial and adhesive hydrogel based on boronated chitosan derivative and loaded with peptides from Periplaneta americana with on-demand removability.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38878926] [10.1016/j.ijbiomac.2024.133094]