4-(2-Cyanopropan-2-yl)phenylboronic acid - ≥98% , CAS No.850568-67-1

CAS: 850568-67-1 Cat. No.: C187053 Molecular Weight: 189 EC Number: 695-885-9

GRADE & PURITY ≥98%

Synonyms

2-(4-BORONOPHENYL)-2-METHYLPROPANENITRILE | AT12699 | [4-(1-Cyano-1-methylethyl)phenyl]boronic acid | [4-(1cyano-1-methylethyl)phenyl]boronic acid | DTXSID80657137 | FT-0683519 | A841131 | AKOS005173705 | AB26429 | 4-(1-cyano-1-methylethyl)phenyl boronic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(4-BORONOPHENYL)-2-METHYLPROPANENITRILE | AT12699 | [4-(1-Cyano-1-methylethyl)phenyl]boronic acid | [4-(1cyano-1-methylethyl)phenyl]boronic acid | DTXSID80657137 | FT-0683519 | A841131 | AKOS005173705 | AB26429 | 4-(1-cyano-1-methylethyl)phenyl boronic

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)C(C)(C)C#N)(O)O
• IUPAC Name: [4-(2-cyanopropan-2-yl)phenyl]boronic acid
• InChIKey: BNXBFDTWYHAEIR-UHFFFAOYSA-N
• INCHI: 1S/C10H12BNO2/c1-10(2,7-12)8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,1-2H3
• Isomeric SMILES: B(C1=CC=C(C=C1)C(C)(C)C#N)(O)O
• Molecular Weight: 189
• Reaxy-Rn: 19322769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19322769&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 Nitriles Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Boronic acid - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - 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

• Molecular Weight: 189.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 189.096 Da
• Monoisotopic Mass: 189.096 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 236.000
• 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