3-Butoxy-5-trifluoromethylphenylboronic acid - ≥98% , CAS No.1256345-45-5

CAS: 1256345-45-5 Cat. No.: B180609 Peso molecular: 262 PubChem CID: 53216261

GRADE & PURITY ≥98%

Synonyms

1256345-45-5 | 3-BUTOXY-5-TRIFLUOROMETHYLPHENYLBORONIC ACID | Boronic acid, B-[3-butoxy-5-(trifluoromethyl)phenyl]- | (3-Butoxy-5-(trifluoromethyl)phenyl)boronic acid | (3-Butoxy-5-(trifluoromethyl)phenyl)boronicacid | [3-butoxy-5-(trifluoromethyl)phenyl]

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1256345-45-5 | 3-BUTOXY-5-TRIFLUOROMETHYLPHENYLBORONIC ACID | Boronic acid, B-[3-butoxy-5-(trifluoromethyl)phenyl]- | (3-Butoxy-5-(trifluoromethyl)phenyl)boronic acid | (3-Butoxy-5-(trifluoromethyl)phenyl)boronicacid | [3-butoxy-5-(trifluoromethyl)phenyl]

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=CC(=C1)OCCCC)C(F)(F)F)(O)O
• IUPAC Name: [3-butoxy-5-(trifluoromethyl)phenyl]boronic acid
• InChIKey: WKEXJPCKQLCFIS-UHFFFAOYSA-N
• INCHI: 1S/C11H14BF3O3/c1-2-3-4-18-10-6-8(11(13,14)15)5-9(7-10)12(16)17/h5-7,16-17H,2-4H2,1H3
• Isómeros SMILES: B(C1=CC(=CC(=C1)OCCCC)C(F)(F)F)(O)O
• PubChem CID: 53216261
• Peso molecular: 262

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 Alkyl aryl ethers Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organic metalloid moeity - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Alkyl halide - Organofluoride - Organooxygen compound - 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

• Peso molecular: 262.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 262.099 Da
• Monoisotopic Mass: 262.099 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 248.000
• 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

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