3-Methoxy-5-(trifluoromethyl)phenylboronic acid（contains varying amounts of anhydride） - ≥97% , CAS No.871332-97-7

CAS: 871332-97-7 Cat. No.: M104113 Molecular Weight: 219.95 EC Number: 695-679-9

GRADE & PURITY ≥97%

Synonyms

DTXSID50660239 | Boronic acid, [3-methoxy-5-(trifluoromethyl)phenyl]- | Mesityl oxide [UN1229] [Flammable liquid] | SCHEMBL1409616 | Z104474764 | [3-methoxy-5-(trifluoromethyl)phenyl]boronic acid | EN300-5478159 | N-BUTYL 2-PROPENOATE | AKOS015851550 | 3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID50660239 | Boronic acid, [3-methoxy-5-(trifluoromethyl)phenyl]- | Mesityl oxide [UN1229] [Flammable liquid] | SCHEMBL1409616 | Z104474764 | [3-methoxy-5-(trifluoromethyl)phenyl]boronic acid | EN300-5478159 | N-BUTYL 2-PROPENOATE | AKOS015851550 | 3-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504770463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770463
• Canonical Smiles: B(C1=CC(=CC(=C1)OC)C(F)(F)F)(O)O
• IUPAC Name: [3-methoxy-5-(trifluoromethyl)phenyl]boronic acid
• InChIKey: GKEMDZIGTOAZRK-UHFFFAOYSA-N
• INCHI: 1S/C8H8BF3O3/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
• Isomeric SMILES: B(C1=CC(=CC(=C1)OC)C(F)(F)F)(O)O
• Molecular Weight: 219.95
• Reaxy-Rn: 10667772
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10667772&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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Organofluoride - Organooxygen compound - Hydrocarbon derivative - 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

• Solubility: Sparingly soluble in water 0.42 g/L at 25°C
• Melt Point(°C): 158.4-160.8°C
• Molecular Weight: 219.960 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 220.052 Da
• Monoisotopic Mass: 220.052 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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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