4-Bromo-2,5-dimethylphenylboronic acid - ≥97% , CAS No.130870-00-7

CAS: 130870-00-7 Cat. No.: B290708 Molecular Weight: 228.89 EC Number: 688-066-2

GRADE & PURITY ≥97%

Synonyms

DTXSID30396261 | SY064803 | 4-bromo-2,5-dimethylboronic acid | A806158 | (4-bromo-2,5-dimethylphenyl)boronic acid | (4-bromo-2,5-dimethyl-phenyl)boronic Acid | Boronic acid, B-(4-bromo-2,5-dimethylphenyl)- | (4-bromo-2,5-dimethylphenyl)boronic acid, Aldri

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID30396261 | SY064803 | 4-bromo-2, 5-dimethylboronic acid | A806158 | (4-bromo-2, 5-dimethylphenyl)boronic acid | (4-bromo-2, 5-dimethyl-phenyl)boronic Acid | Boronic acid, B-(4-bromo-2, 5-dimethylphenyl)- | (4-bromo-2, 5-dimethylphenyl)boronic acid, Aldri

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762721
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762721
• Canonical Smiles: B(C1=CC(=C(C=C1C)Br)C)(O)O
• IUPAC Name: (4-bromo-2,5-dimethylphenyl)boronic acid
• InChIKey: FUVZURQKCDUKIR-UHFFFAOYSA-N
• INCHI: 1S/C8H10BBrO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4,11-12H,1-2H3
• Isomeric SMILES: B(C1=CC(=C(C=C1C)Br)C)(O)O
• Molecular Weight: 228.89
• Reaxy-Rn: 11215015
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11215015&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: p-Xylenes
• Alternative Parents: Bromobenzenes Aryl bromides Boronic acids Organic metalloid salts Organometalloid compounds Organobromides Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organic metalloid moeity - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-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

• Molecular Weight: 228.880 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 227.996 Da
• Monoisotopic Mass: 227.996 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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