3,4-Dimethylbenzeneboronic acid(Contains varying amounts of anhydride) - ≥98% , CAS No.55499-43-9

CAS: 55499-43-9 Cat. No.: D120089 Molecular Weight: 149.99 Beilstein Registry Number: 2963858 EC Number: 611-277-8

GRADE & PURITY ≥98%

Synonyms

3,4-dimethylphenyl boronic acid | 3.4-dimethylbenzeneboronic acid | AS-3161 | A8028 | (3,4-Dimethylphenyl)boronic acid | DTXSID40370239 | 3,4-dimethylphenylboronic acid, AldrichCPR | KDVZJKOYSOFXRV-UHFFFAOYSA-N | SCHEMBL40868 | SY018103 | AM804041 | MFCD0

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3, 4-dimethylphenyl boronic acid | 3.4-dimethylbenzeneboronic acid | AS-3161 | A8028 | (3, 4-Dimethylphenyl)boronic acid | DTXSID40370239 | 3, 4-dimethylphenylboronic acid, AldrichCPR | KDVZJKOYSOFXRV-UHFFFAOYSA-N | SCHEMBL40868 | SY018103 | AM804041 | MFCD0

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192548
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192548
• Canonical Smiles: B(C1=CC(=C(C=C1)C)C)(O)O
• IUPAC Name: (3,4-dimethylphenyl)boronic acid
• InChIKey: KDVZJKOYSOFXRV-UHFFFAOYSA-N
• INCHI: 1S/C8H11BO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5,10-11H,1-2H3
• Isomeric SMILES: B(C1=CC(=C(C=C1)C)C)(O)O
• Molecular Weight: 149.99
• Beilstein: 2963858
• Reaxy-Rn: 2963858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2963858&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• 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): 220°C
• Molecular Weight: 149.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.085 Da
• Monoisotopic Mass: 150.085 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 127.000
• 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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