4'-Pentyl-4-biphenylboronic Acid (contains varying amounts of Anhydride) - ≥98% , CAS No.121554-18-5

CAS: 121554-18-5 Cat. No.: P190150 Molecular Weight: 268.16 EC Number: 842-164-3 PubChem CID: 15458089

GRADE & PURITY ≥98%

Synonyms

QRZCEXCQSFQDMG-UHFFFAOYSA-N | A891586 | P2717 | 4'-Pentyl-4-biphenylboronic acid | (4'-Pentyl[1,1'-biphenyl]-4-yl)-boronicacid | DTXSID80572952 | (4'-Pentyl-[1,1'-biphenyl]-4-yl)boronic acid | (4'-Pentyl[1,1'-biphenyl]-4-yl)boronic acid | (4'-Pentyl[1,1'-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

QRZCEXCQSFQDMG-UHFFFAOYSA-N | A891586 | P2717 | 4'-Pentyl-4-biphenylboronic acid | (4'-Pentyl[1, 1'-biphenyl]-4-yl)-boronicacid | DTXSID80572952 | (4'-Pentyl-[1, 1'-biphenyl]-4-yl)boronic acid | (4'-Pentyl[1, 1'-biphenyl]-4-yl)boronic acid | (4'-Pentyl[1, 1'-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767855
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767855
• Canonical Smiles: B(C1=CC=C(C=C1)C2=CC=C(C=C2)CCCCC)(O)O
• IUPAC Name: [4-(4-pentylphenyl)phenyl]boronic acid
• InChIKey: QRZCEXCQSFQDMG-UHFFFAOYSA-N
• INCHI: 1S/C17H21BO2/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18(19)20/h6-13,19-20H,2-5H2,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)C2=CC=C(C=C2)CCCCC)(O)O
• PubChem CID: 15458089
• Molecular Weight: 268.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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
• Molecular Weight: 268.200 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 268.163 Da
• Monoisotopic Mass: 268.163 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 254.000
• 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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