3-Amino-4-chlorophenylboronic acid, HCl - ≥97% , CAS No.850568-45-5

CAS: 850568-45-5 Cat. No.: A187044 Peso molecular: 207.9 Número EC: 813-468-3

GRADE & PURITY ≥97%

Synonyms

(3-Amino-4-chlorophenyl)boronic acid--hydrogen chloride (1/1) | A863747 | MFCD04115643 | 3-Amino-4-chlorobenzeneboronic acid hydrochloride | AB20318 | 3-Amino-4-chlorophenylboronic acid, HCl | MTMLYYSBEQYCDJ-UHFFFAOYSA-N | (3-amino-4-chlorophenyl)boronic

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(3-Amino-4-chlorophenyl)boronic acid--hydrogen chloride (1/1) | A863747 | MFCD04115643 | 3-Amino-4-chlorobenzeneboronic acid hydrochloride | AB20318 | 3-Amino-4-chlorophenylboronic acid, HCl | MTMLYYSBEQYCDJ-UHFFFAOYSA-N | (3-amino-4-chlorophenyl)boronic

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)Cl)N)(O)O.Cl
• IUPAC Name: (3-amino-4-chlorophenyl)boronic acid;hydrochloride
• InChIKey: MTMLYYSBEQYCDJ-UHFFFAOYSA-N
• INCHI: 1S/C6H7BClNO2.ClH/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3,10-11H,9H2;1H
• Isómeros SMILES: B(C1=CC(=C(C=C1)Cl)N)(O)O.Cl
• Peso molecular: 207.9
• Reaxy-Rn: 48584023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48584023&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Chlorobenzenes Aryl chlorides Boronic acids Organic metalloid salts Primary amines Organometalloid compounds Organochlorides Organic oxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Boronic acid derivative - Boronic acid - Organic metalloid salt - Amine - Organochloride - Organic metalloid moeity - Organohalogen compound - Organonitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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: 207.850 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.003 Da
• Monoisotopic Mass: 207.003 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 136.000
• 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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