p-Bromotoluene - ≥99% , CAS No.106-38-7

CAS: 106-38-7 Cat. No.: B108900 Formula: C₇H₇Br Peso molecolare: 171.03 Beilstein Registry Number: 1903636 Numero EC: 203-391-8

GRADE & PURITY ≥99%

Synonyms

DTXCID804661 | J-514846 | C5O | para-methylphenyl bromide | NCGC00090876-01 | CAS-106-38-7 | 1-Bromo-4-methylbenzene | 1-bromo-4-methyl-benzene | FT-0617928 | B0661 | Q27272425 | 1-Methyl-4-bromobenzene | EINECS 203-391-8 | p-Tolyl bromide | Toluene, p-br

Storage

Room temperature

Shipped In

FedEx DG Service

Panoramica

4-Bromotoluene is a p-substituted aryl bromide. 4-Bromotoluene undergoes C-O coupling reaction with 2,4-dimethylphenol catalyzed by the CuI/K2CO3/phen system. Complexes [Cu(phen)(1-(2,4-dimethylphenoxy)-4-methylbenzene)]+, {H[Cu(phen)(2,4-dimethylphenoxy)]}+ and [Cu(2,4-dimethylphenoxy)2]- were reported as intermediates during the reaction by in situ electrospray ionization mass spectrometry (ESI-MS) analysis. Suzuki coupling reaction of 4-bromotoluene and non-fluorescent phenylboronic acid (PBA) in the presence of palladium (II) acetate as a catalyst has been studied. Palladium catalyzed C-N cross-coupling reaction of 4-bromotoluene with piperidine in a microstructured continuous reactor has been described.4-Bromotoluene has been reported to undergo Heck reaction with styrene in the presence of in situ generated palladium complexes of phosphine-functionalized N-heterocyclic carbene ligands.
4-Bromotoluene was used in the synthesis of ketones by Cu/Pd-catalyzed decarboxylative cross-coupling reaction.

Specifications

Sinonimi

DTXCID804661 | J-514846 | C5O | para-methylphenyl bromide | NCGC00090876-01 | CAS-106-38-7 | 1-Bromo-4-methylbenzene | 1-bromo-4-methyl-benzene | FT-0617928 | B0661 | Q27272425 | 1-Methyl-4-bromobenzene | EINECS 203-391-8 | p-Tolyl bromide | Toluene, p-br

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

FedEx DG Service

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488180569

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180569

Sorrisi canonici

CC1=CC=C(C=C1)Br

IUPAC Name

1-bromo-4-methylbenzene

InChIKey

ZBTMRBYMKUEVEU-UHFFFAOYSA-N

INCHI

1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

Isomeri SMILES

CC1=CC=C(C=C1)Br

WGK Germania

3

RTECS

XS7965600

Peso molecolare

171.03

Beilstein

1903636

Reaxy-Rn

1903636

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903636&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Toluenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to 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

Obiettivi associati (umani)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water. Soluble in methanol.
• Punto di congelamento (°C): 26 °C
• Indice di rifrazione: 1.5477
• Punto di infiammabilità (°F): 185 °F
• Punto di infiammabilità (°C): 85 °C
• Punto di ebollizione (°C): 184.3°C
• Punto di fusione (°C): 28.5°C
• Peso molecolare: 171.030 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 169.973 Da
• Monoisotopic Mass: 169.973 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.800
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 106-38-7, the molecular formula is C7H7Br, and the molecular weight is 171.03 g/mol. InChIKey ZBTMRBYMKUEVEU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.