4-(2-Cyanoethylaminocarbonyl)phenylboronic acid - ≥97% , CAS No.850568-16-0

CAS: 850568-16-0 Cat. No.: C187028 Peso molecular: 218 Número EC: 685-588-2

GRADE & PURITY ≥97%

Synonyms

(4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONICACID | (4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONIC ACID | {4-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid | [4-(2-cyanoethylcarbamoyl)phenyl]boronic Acid | H11858 | 4-(2-cyanoethylaminocarbonyl)benzeneboronic acid,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONICACID | (4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONIC ACID | {4-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid | [4-(2-cyanoethylcarbamoyl)phenyl]boronic Acid | H11858 | 4-(2-cyanoethylaminocarbonyl)benzeneboronic acid,

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC=C(C=C1)C(=O)NCCC#N)(O)O
• IUPAC Name: [4-(2-cyanoethylcarbamoyl)phenyl]boronic acid
• InChIKey: QIZJQVHZGULPAE-UHFFFAOYSA-N
• INCHI: 1S/C10H11BN2O3/c12-6-1-7-13-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,15-16H,1,7H2,(H,13,14)
• Isómeros SMILES: B(C1=CC=C(C=C1)C(=O)NCCC#N)(O)O
• Peso molecular: 218
• Reaxy-Rn: 10443014
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10443014&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Secondary carboxylic acid amides Boronic acids Organic metalloid salts Nitriles Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic metalloid salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Cyanide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to 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

Propiedades químicas y físicas

• Peso molecular: 218.020 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 218.086 Da
• Monoisotopic Mass: 218.086 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 279.000
• 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