3-Methyl-5-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzonitrile (contains varying amounts of Anhydride) - ≥95% , CAS No.1220219-59-9

CAS: 1220219-59-9 Cat. No.: M190174 Molecular Weight: 243.11 EC Number: 970-903-0

GRADE & PURITY ≥95%

Synonyms

(3-CYANO-5-METHYLPHENYL)BORONIC ACID PINACOL ESTER | SY108371 | DTXSID90732323 | 3-Methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrile | 3-Methyl-5-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzonitrile | 1220219-59-9 | ICOWRQHPEDTPCR-U

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

(3-CYANO-5-METHYLPHENYL)BORONIC ACID PINACOL ESTER | SY108371 | DTXSID90732323 | 3-Methyl-5-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)benzonitrile | 3-Methyl-5-(4, 4, 5, 5-tetramethyl[1, 3, 2]dioxaborolan-2-yl)benzonitrile | 1220219-59-9 | ICOWRQHPEDTPCR-U

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504771750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771750
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C#N)C
• IUPAC Name: 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• InChIKey: ICOWRQHPEDTPCR-UHFFFAOYSA-N
• INCHI: 1S/C14H18BNO2/c1-10-6-11(9-16)8-12(7-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C#N)C
• Molecular Weight: 243.11
• Reaxy-Rn: 15830123
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15830123&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Toluenes Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Nitriles Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Toluene - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organic metalloid moeity - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 243.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 243.143 Da
• Monoisotopic Mass: 243.143 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 355.000
• 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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