4′-(4-Bromobenzyloxy)acetophenone - ≥98% , CAS No.694443-80-6

CAS: 694443-80-6 Cat. No.: B332948 Fórmula: C₁₅H₁₃BrO₂ Peso molecular: 305.17

GRADE & PURITY ≥98%

Synonyms

1-(4-((4-bromobenzyl)oxy)phenyl) ethanone | SR-01000267303 | 1-{4-[(4-BROMOBENZYL)OXY]PHENYL}-1-ETHANONE | 1-[4-[(4-bromophenyl)methoxy]phenyl]ethanone | 1-(4-((4-Bromobenzyl)oxy)phenyl)ethanone | UNFAYODHYINMBE-UHFFFAOYSA-N | AKOS000181449 | SCHEMBL16395

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-(4-((4-bromobenzyl)oxy)phenyl) ethanone | SR-01000267303 | 1-{4-[(4-BROMOBENZYL)OXY]PHENYL}-1-ETHANONE | 1-[4-[(4-bromophenyl)methoxy]phenyl]ethanone | 1-(4-((4-Bromobenzyl)oxy)phenyl)ethanone | UNFAYODHYINMBE-UHFFFAOYSA-N | AKOS000181449 | SCHEMBL16395

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504760706

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760706

Sonrisas canónicas

CC(=O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)Br

IUPAC Name

1-[4-[(4-bromophenyl)methoxy]phenyl]ethanone

InChIKey

UNFAYODHYINMBE-UHFFFAOYSA-N

INCHI

1S/C15H13BrO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3

Isómeros SMILES

CC(=O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)Br

Peso molecular

305.17

Reaxy-Rn

19499401

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19499401&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Phenoxy compound - Aryl alkyl ketone - Benzoyl - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ether - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Objetivos asociados (humanos)

MAOB Tclin Amine oxidase [flavin-containing] B (1 Activities)

Discover Target: MAOB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 305.170 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 304.01 Da
• Monoisotopic Mass: 304.01 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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