2-Benzyloxy-3-bromo-5-methylphenylboronic acid(contains varying amounts of Anhydride) - ≥96% , CAS No.870777-20-1

CAS: 870777-20-1 Cat. No.: B187291 Peso molecular: 321.97

GRADE & PURITY ≥96%

Synonyms

[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid | (2-(Benzyloxy)-3-bromo-5-methylphenyl)boronic acid | (3-bromo-5-methyl-2-phenylmethoxyphenyl)boronic acid | 2-BENZYLOXY-3-BROMO-5-METHYLPHENYLBORON& | (2-(Benzyloxy)-3-bromo-5-methylphenyl)boronicacid |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid | (2-(Benzyloxy)-3-bromo-5-methylphenyl)boronic acid | (3-bromo-5-methyl-2-phenylmethoxyphenyl)boronic acid | 2-BENZYLOXY-3-BROMO-5-METHYLPHENYLBORON& | (2-(Benzyloxy)-3-bromo-5-methylphenyl)boronicacid |

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504768282
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768282
• Sonrisas canónicas: B(C1=CC(=CC(=C1OCC2=CC=CC=C2)Br)C)(O)O
• IUPAC Name: (3-bromo-5-methyl-2-phenylmethoxyphenyl)boronic acid
• InChIKey: ZHTKJZVSGFSMJR-UHFFFAOYSA-N
• INCHI: 1S/C14H14BBrO3/c1-10-7-12(15(17)18)14(13(16)8-10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
• Isómeros SMILES: B(C1=CC(=CC(=C1OCC2=CC=CC=C2)Br)C)(O)O
• Peso molecular: 321.97
• Reaxy-Rn: 49574798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49574798&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Toluenes Bromobenzenes Alkyl aryl ethers Aryl bromides Boronic acids Organic metalloid salts Organobromides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Boronic acid derivative - Boronic acid - Ether - Organic metalloid salt - Organobromide - Organooxygen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organoboron compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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): 130-135°C
• Peso molecular: 320.980 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 320.022 Da
• Monoisotopic Mass: 320.022 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 271.000
• 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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