4-tert-Butylphenylboronic Acid (contains varying amounts of Anhydride) - ≥97% , CAS No.123324-71-0

CAS: 123324-71-0 Cat. No.: B103182 Molecular Weight: 178.04 EC Number: 602-928-7

GRADE & PURITY ≥97%

Synonyms

4-t-butylphenyl boronic acid | 4-t-butyl-phenyl boronic acid | EN300-49217 | SY001215 | 4-(tert butyl)-phenyl boronic acid | 4-tert-Butylbenzeneboronic Acid | 4-tert-butyl-benzeneboronic acid | Boronic acid, B-[4-(1,1-dimethylethyl)phenyl]- | FT-0619493 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-t-butylphenyl boronic acid | 4-t-butyl-phenyl boronic acid | EN300-49217 | SY001215 | 4-(tert butyl)-phenyl boronic acid | 4-tert-Butylbenzeneboronic Acid | 4-tert-butyl-benzeneboronic acid | Boronic acid, B-[4-(1, 1-dimethylethyl)phenyl]- | FT-0619493 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192534
• Canonical Smiles: B(C1=CC=C(C=C1)C(C)(C)C)(O)O
• IUPAC Name: (4-tert-butylphenyl)boronic acid
• InChIKey: MNJYZNVROSZZQC-UHFFFAOYSA-N
• INCHI: 1S/C10H15BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h4-7,12-13H,1-3H3
• Isomeric SMILES: B(C1=CC=C(C=C1)C(C)(C)C)(O)O
• WGK Germany: 3
• Molecular Weight: 178.04
• Reaxy-Rn: 5330959
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5330959&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: Boronic acids Organic metalloid salts Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 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 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 191-196°C
• Molecular Weight: 178.040 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.117 Da
• Monoisotopic Mass: 178.117 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 155.000
• 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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