4-[(4-tert-Butyl-2-methylphenoxy)methyl]phenylboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.1072951-67-7

CAS: 1072951-67-7 Cat. No.: I165751 Molecular Weight: 298.18

GRADE & PURITY ≥95%

Synonyms

[4-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]boronic acid | SCHEMBL9893596 | BS-25181 | MFCD09265139 | (4-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronicacid | XSB95167 | (4-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronic acid | AKOS01583

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

[4-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]boronic acid | SCHEMBL9893596 | BS-25181 | MFCD09265139 | (4-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronicacid | XSB95167 | (4-((4-(tert-Butyl)-2-methylphenoxy)methyl)phenyl)boronic acid | AKOS01583

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(C)(C)C)C)(O)O
• IUPAC Name: [4-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]boronic acid
• InChIKey: OPUGDQNAZFDADD-UHFFFAOYSA-N
• INCHI: 1S/C18H23BO3/c1-13-11-15(18(2,3)4)7-10-17(13)22-12-14-5-8-16(9-6-14)19(20)21/h5-11,20-21H,12H2,1-4H3
• Isomeric SMILES: B(C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(C)(C)C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 298.18
• Reaxy-Rn: 34022291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34022291&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Phenol ether - Toluene - Alkyl aryl ether - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Sensitivity: heat sensitive
• Melt Point(°C): 124-137 °C
• Molecular Weight: 298.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 298.174 Da
• Monoisotopic Mass: 298.174 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 332.000
• 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