3-Cyano-4-propoxyphenylboronic acid - ≥98% , CAS No.279262-22-5

CAS: 279262-22-5 Cat. No.: C986984 Molecular Weight: 205.020

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=C(C=C1)OCCC)C#N)(O)O
• IUPAC Name: (3-cyano-4-propoxyphenyl)boronic acid
• InChIKey: WJKHGXOUYOBGPF-UHFFFAOYSA-N
• INCHI: 1S/C10H12BNO3/c1-2-5-15-10-4-3-9(11(13)14)6-8(10)7-12/h3-4,6,13-14H,2,5H2,1H3
• Molecular Weight: 205.020

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Alkyl aryl ethers Boronic acids Organic metalloid salts Nitriles Organopnictogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 205.020 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 205.091 Da
• Monoisotopic Mass: 205.091 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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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