4-(Cyanomethyl)benzeneboronic acid(contains varying amounts of Anhydride) - ≥95% , CAS No.91983-26-5

CAS: 91983-26-5 Cat. No.: C139440 Molecular Weight: 160.97 EC Number: 678-983-6

GRADE & PURITY ≥95%

Synonyms

4-(CYANOMETHYL)BENZENE BORONIC ACID | AMY1107 | 4-cyanomethylphenyl boronic acid | 4-(Cyanomethyl)benzeneboronicacid | BBL100317 | EN300-221848 | 4-Cyanomethylphenylboronic acid | BP-21200 | DTXSID80378390 | SY050212 | SCHEMBL363788 | J-515230 | YKVMTTIYB

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(CYANOMETHYL)BENZENE BORONIC ACID | AMY1107 | 4-cyanomethylphenyl boronic acid | 4-(Cyanomethyl)benzeneboronicacid | BBL100317 | EN300-221848 | 4-Cyanomethylphenylboronic acid | BP-21200 | DTXSID80378390 | SY050212 | SCHEMBL363788 | J-515230 | YKVMTTIYB

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193473
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193473
• Canonical Smiles: B(C1=CC=C(C=C1)CC#N)(O)O
• IUPAC Name: [4-(cyanomethyl)phenyl]boronic acid
• InChIKey: YKVMTTIYBSVPEQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
• Isomeric SMILES: B(C1=CC=C(C=C1)CC#N)(O)O
• Molecular Weight: 160.97
• Reaxy-Rn: 3031323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3031323&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Boronic acids Organic metalloid salts Nitriles Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Boronic acid - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organoboron compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• 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°C
• Molecular Weight: 160.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.065 Da
• Monoisotopic Mass: 161.065 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 179.000
• 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

References

1. Zengfang Huang, Chaoyue Zhou, Xiaotong Zhang, Haoyu Xue, Wenxi Liao, Liucheng Mao, Jinying Yuan, Lei Tao, Yen Wei.  (2024)  Polymerizable aggregation-induced emission enhancement (AEE) dyes with D-A-D’ structure basing on phenothiazine and tetraphenylethylene for fluorescent particles and their application in cell imaging.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2024.113643]