2-((2'-Chloro-5'-(trifluoromethyl)phenoxy)methyl)phenylboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.849062-11-9

CAS: 849062-11-9 Cat. No.: C186928 Peso molecular: 330.5 Número EC: 687-472-7

GRADE & PURITY ≥95%

Synonyms

(2-{[2-Chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)boronic acid | D97402 | MFCD07369758 | BS-22444 | AKOS015893180 | (2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronicacid | (2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(2-{[2-Chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)boronic acid | D97402 | MFCD07369758 | BS-22444 | AKOS015893180 | (2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronicacid | (2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic ac

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504768298
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768298
• Sonrisas canónicas: B(C1=CC=CC=C1COC2=C(C=CC(=C2)C(F)(F)F)Cl)(O)O
• IUPAC Name: [2-[[2-chloro-5-(trifluoromethyl)phenoxy]methyl]phenyl]boronic acid
• InChIKey: DNZSKCIEUYUZRA-UHFFFAOYSA-N
• INCHI: 1S/C14H11BClF3O3/c16-12-6-5-10(14(17,18)19)7-13(12)22-8-9-3-1-2-4-11(9)15(20)21/h1-7,20-21H,8H2
• Isómeros SMILES: B(C1=CC=CC=C1COC2=C(C=CC(=C2)C(F)(F)F)Cl)(O)O
• WGK Alemania: 3
• Peso molecular: 330.5
• Reaxy-Rn: 21490599
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21490599&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Boronic acids Organic metalloid salts Organofluorides Organochlorides Organoboron compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organofluoride - Organochloride - Organoboron compound - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic oxygen compound - Alkyl halide - Organooxygen compound - Organic salt - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Punto de fusión (°C): 138-147 °C
• Peso molecular: 330.490 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 330.044 Da
• Monoisotopic Mass: 330.044 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 357.000
• 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