2-(N,N-dimethylaminomethyl)phenylboronic acid(contains varying amounts of Anhydride) - ≥98% , CAS No.85107-53-5

CAS: 85107-53-5 Cat. No.: D195308 Peso molecular: 179.02 Número EC: 672-305-2

GRADE & PURITY ≥98%

Synonyms

STL429883 | AS-11608 | BORONIC ACID, [2-[(DIMETHYLAMINO)METHYL]PHENYL]- | VUDCTLOJEPCNRS-UHFFFAOYSA-N | D5165 | (2-((Dimethylamino)methyl)phenyl)boronic acid | 2-(dimethylaminomethyl)benzeneboronic acid | 2-(N,N-dimethylaminomethyl)phenylboronic acid, Ald

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

STL429883 | AS-11608 | BORONIC ACID, [2-[(DIMETHYLAMINO)METHYL]PHENYL]- | VUDCTLOJEPCNRS-UHFFFAOYSA-N | D5165 | (2-((Dimethylamino)methyl)phenyl)boronic acid | 2-(dimethylaminomethyl)benzeneboronic acid | 2-(N, N-dimethylaminomethyl)phenylboronic acid, Ald

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504761114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761114
• Sonrisas canónicas: B(C1=CC=CC=C1CN(C)C)(O)O
• IUPAC Name: [2-[(dimethylamino)methyl]phenyl]boronic acid
• InChIKey: VUDCTLOJEPCNRS-UHFFFAOYSA-N
• INCHI: 1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
• Isómeros SMILES: B(C1=CC=CC=C1CN(C)C)(O)O
• Peso molecular: 179.02
• Reaxy-Rn: 3092498
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3092498&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Trialkylamines Boronic acids Organic metalloid salts Organopnictogen compounds Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Boronic acid derivative - Boronic acid - Tertiary amine - Tertiary aliphatic amine - Organic metalloid salt - Amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organoboron compound - Organic salt - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 179.030 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.112 Da
• Monoisotopic Mass: 179.112 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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