(4-Methyl-2-(trifluoromethyl)phenyl)boronic acid - ≥98% , CAS No.1021860-94-5

CAS: 1021860-94-5 Cat. No.: M189364 Molecular Weight: 203.95 EC Number: 183-102-9

GRADE & PURITY ≥98%

Synonyms

DS-14994 | AMY32801 | DTXSID80609595 | [4-methyl-2-(trifluoromethyl)phenyl]boronic acid | 4-Methyl-2-(trifluoromethyl)phenylboronic acid | Boronic acid, B-[4-methyl-2-(trifluoromethyl)phenyl]- | SCHEMBL3205095 | 1021860-94-5 | AKOS016846039 | A896873 | MF

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DS-14994 | AMY32801 | DTXSID80609595 | [4-methyl-2-(trifluoromethyl)phenyl]boronic acid | 4-Methyl-2-(trifluoromethyl)phenylboronic acid | Boronic acid, B-[4-methyl-2-(trifluoromethyl)phenyl]- | SCHEMBL3205095 | 1021860-94-5 | AKOS016846039 | A896873 | MF

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=C(C=C1)C)C(F)(F)F)(O)O
• IUPAC Name: [4-methyl-2-(trifluoromethyl)phenyl]boronic acid
• InChIKey: KDOJXIIVCMNOSQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BF3O2/c1-5-2-3-7(9(13)14)6(4-5)8(10,11)12/h2-4,13-14H,1H3
• Isomeric SMILES: B(C1=C(C=C(C=C1)C)C(F)(F)F)(O)O
• Molecular Weight: 203.95
• Reaxy-Rn: 19428899
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19428899&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Toluenes Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Toluene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.057 Da
• Monoisotopic Mass: 204.057 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 196.000
• 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