(2-Cyano-4-methylphenyl)boronic acid - ≥98% , CAS No.1328882-30-9

CAS: 1328882-30-9 Cat. No.: C190578 Formule: C₈H₈BNO₂ Poids moléculaire: 160.97

QUALITÉ & PURETÉ ≥98%

Synonyms

SCHEMBL15031886 | SY105600 | Boronic acid, B-(2-cyano-4-methylphenyl)- | MFCD18394414 | DS-16923 | AKOS016007492 | EN300-179658 | 1328882-30-9 | (2-Cyano-4-methylphenyl)boronic acid | (2-Cyano-4-methylphenyl)boronicacid | C72318 | A888246 | 2-CYANO-4-METH

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

SCHEMBL15031886 | SY105600 | Boronic acid, B-(2-cyano-4-methylphenyl)- | MFCD18394414 | DS-16923 | AKOS016007492 | EN300-179658 | 1328882-30-9 | (2-Cyano-4-methylphenyl)boronic acid | (2-Cyano-4-methylphenyl)boronicacid | C72318 | A888246 | 2-CYANO-4-METH

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

B(C1=C(C=C(C=C1)C)C#N)(O)O

IUPAC Name

(2-cyano-4-methylphenyl)boronic acid

InChIKey

JNMAPBUMNAHKOU-UHFFFAOYSA-N

INCHI

1S/C8H8BNO2/c1-6-2-3-8(9(11)12)7(4-6)5-10/h2-4,11-12H,1H3

Isomères SMILES

B(C1=C(C=C(C=C1)C)C#N)(O)O

Poids moléculaire

160.97

Reaxy-Rn

42678263

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42678263&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Toluenes Boronic acids Organic metalloid salts Nitriles Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - 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 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

Propriétés chimiques et physiques

• Poids moléculaire: 160.970 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• 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: 198.000
• 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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