4-Ethoxy-3,5-dimethylphenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.850568-59-1

CAS: 850568-59-1 Cat. No.: E139326 Molecular Weight: 194.04 EC Number: 623-164-0

GRADE & PURITY ≥98%

Synonyms

DTXSID40584430 | J-511346 | 4-Ethoxy-3,5-dimethylbenzeneboronic Acid | 4-Ethoxy-3,5-dimethylphenylboronic acid | AB11184 | N11955 | SCHEMBL3319802 | FT-0646604 | (4-Ethoxy-3,5-dimethylphenyl)boronicacid | AKOS004114150 | MFCD02179463 | E1216 | A841125 | 3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID40584430 | J-511346 | 4-Ethoxy-3, 5-dimethylbenzeneboronic Acid | 4-Ethoxy-3, 5-dimethylphenylboronic acid | AB11184 | N11955 | SCHEMBL3319802 | FT-0646604 | (4-Ethoxy-3, 5-dimethylphenyl)boronicacid | AKOS004114150 | MFCD02179463 | E1216 | A841125 | 3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199235
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199235
• Canonical Smiles: B(C1=CC(=C(C(=C1)C)OCC)C)(O)O
• IUPAC Name: (4-ethoxy-3,5-dimethylphenyl)boronic acid
• InChIKey: FMJASQDMWVBTOJ-UHFFFAOYSA-N
• INCHI: 1S/C10H15BO3/c1-4-14-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3
• Isomeric SMILES: B(C1=CC(=C(C(=C1)C)OCC)C)(O)O
• Molecular Weight: 194.04
• Reaxy-Rn: 20914331
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20914331&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: m-Xylenes Phenoxy compounds Alkyl aryl ethers Boronic acids Organic metalloid salts Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ether - Xylene - M-xylene - Phenoxy compound - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid - Boronic acid derivative - Organic metalloid salt - Ether - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organoboron compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: Soluble in methanol
• Melt Point(°C): 211 °C
• Molecular Weight: 194.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 194.111 Da
• Monoisotopic Mass: 194.111 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 163.000
• 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