5-Chloro-2-methylbenzeneboronic acid - ≥97% , CAS No.148839-33-2

CAS: 148839-33-2 Cat. No.: C120111 Peso molecular: 170.4 Número EC: 692-886-6

GRADE & PURITY ≥97%

Synonyms

5-Chloro-2-methylphenylboronicacid | AKOS000285068 | Boronic acid, (5-chloro-2-methylphenyl)- | 5-Chloro-2-methylbenzeneboronic acid | 5-chloro-2-methyl-benzeneboronic acid | (5-chloro-2-methylphenyl)boronic acid | (5-chloro-2-methylphenyl)-boronic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Chloro-2-methylphenylboronicacid | AKOS000285068 | Boronic acid, (5-chloro-2-methylphenyl)- | 5-Chloro-2-methylbenzeneboronic acid | 5-chloro-2-methyl-benzeneboronic acid | (5-chloro-2-methylphenyl)boronic acid | (5-chloro-2-methylphenyl)-boronic acid |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761816
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761816
• Sonrisas canónicas: B(C1=C(C=CC(=C1)Cl)C)(O)O
• IUPAC Name: (5-chloro-2-methylphenyl)boronic acid
• InChIKey: QWTHTSAWMJFMOV-UHFFFAOYSA-N
• INCHI: 1S/C7H8BClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10-11H,1H3
• Isómeros SMILES: B(C1=C(C=CC(=C1)Cl)C)(O)O
• Peso molecular: 170.4
• Reaxy-Rn: 3247566
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3247566&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Toluenes Aryl chlorides Boronic acids Organic metalloid salts Organochlorides Organoboron compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Chlorobenzene - Aryl halide - Aryl chloride - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organochloride - Organoboron compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene 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

• Punto de fusión (°C): 162-166°C
• Peso molecular: 170.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.031 Da
• Monoisotopic Mass: 170.031 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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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