4-Bromophbenol - ≥98% , CAS No.106-41-2

CAS: 106-41-2 Cat. No.: B100691 Formula: C₆H₅BrO Molecular Weight: 173.01 Beilstein Registry Number: 1680024 EC Number: 203-394-4

GRADE & PURITY ≥98%

Synonyms

STL281864 | BML | 4-bromanylphenol | Phenol, 4-bromo- | AKOS000118965 | CHEBI:47248 | J-001587 | HSDB 7650 | NSC 4970 | 1,4-bromophenol | BDBM50150779 | UNII-LAO4J0183I | 4-Bromophenol, purum, >=98.0% (HPLC) | RP10015 | PS-3353 | F0001-0119 | p-Bromopheni

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

A phenol that is used in Stille reactions to create larger structures. There are many variations of the Stille reactions also known as the Migita-Kosugi-Stille coupling. Essentially this is the coupling of an organotin compound with an electrophile via palladium-catalyzed coupling reaction.
A phenol that is used in Stille reactions.

Specifications

Synonyms

STL281864 | BML | 4-bromanylphenol | Phenol, 4-bromo- | AKOS000118965 | CHEBI:47248 | J-001587 | HSDB 7650 | NSC 4970 | 1,4-bromophenol | BDBM50150779 | UNII-LAO4J0183I | 4-Bromophenol, purum, >=98.0% (HPLC) | RP10015 | PS-3353 | F0001-0119 | p-Bromopheni

Specifications & Purity

≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180572

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180572

Canonical Smiles

C1=CC(=CC=C1O)Br

IUPAC Name

4-bromophenol

InChIKey

GZFGOTFRPZRKDS-UHFFFAOYSA-N

INCHI

1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

Isomeric SMILES

C1=CC(=CC=C1O)Br

WGK Germany

2

RTECS

SJ7960000

UN Number

3077

Packing Group

III

Molecular Weight

173.01

Beilstein

1680024

Reaxy-Rn

1680024

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1680024&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Bromobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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Homo sapiens (32628 Activities)

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Skin (286 Activities)

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Associated Targets(non-human)

Bacillus subtilis (32866 Activities)

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L1210 (27553 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: It is insoluble in water. It is soluble in 5%ethanol.
• Sensitivity: light sensitive&air sensitive
• Flash Point(°C): >110°C
• Boil Point(°C): 238°C
• Melt Point(°C): 64°C
• Molecular Weight: 173.010 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 171.952 Da
• Monoisotopic Mass: 171.952 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 66.900
• 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