3-(Benzylamino)-5-nitrophenylboronic acid, HCl - ≥95% , CAS No.913835-78-6

CAS: 913835-78-6 Cat. No.: B188108 Peso molecular: 308.5 PubChem CID: 44119338

GRADE & PURITY ≥95%

Synonyms

MFCD08689484 | 3-(benzylamino)-5-nitrophenylboronic acid hydrochloride | (3-(Benzylamino)-5-nitrophenyl)boronic acidhydrochloride | [3-(Benzylamino)-5-nitrophenyl]boronic acid--hydrogen chloride (1/1) | [3-(benzylamino)-5-nitrophenyl]boronic acid;hydrochl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD08689484 | 3-(benzylamino)-5-nitrophenylboronic acid hydrochloride | (3-(Benzylamino)-5-nitrophenyl)boronic acidhydrochloride | [3-(Benzylamino)-5-nitrophenyl]boronic acid--hydrogen chloride (1/1) | [3-(benzylamino)-5-nitrophenyl]boronic acid;hydrochl

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: B(C1=CC(=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2)(O)O.Cl
• IUPAC Name: [3-(benzylamino)-5-nitrophenyl]boronic acid;hydrochloride
• InChIKey: YSXGPPOSKCOXDK-UHFFFAOYSA-N
• INCHI: 1S/C13H13BN2O4.ClH/c17-14(18)11-6-12(8-13(7-11)16(19)20)15-9-10-4-2-1-3-5-10;/h1-8,15,17-18H,9H2;1H
• Isómeros SMILES: B(C1=CC(=CC(=C1)[N+](=O)[O-])NCC2=CC=CC=C2)(O)O.Cl
• PubChem CID: 44119338
• Peso molecular: 308.5

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: Phenylbenzamines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Benzylamines Aniline and substituted anilines Secondary alkylarylamines Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organometalloid compounds Organic zwitterions Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Aralkylamine - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic metalloid salt - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrochloride - Organonitrogen compound - Organic metalloid moeity - Amine - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 308.530 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 308.074 Da
• Monoisotopic Mass: 308.074 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 318.000
• 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: 2

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