3-Bromotoluene - ≥98% , CAS No.591-17-3

CAS: 591-17-3 Cat. No.: B104640 Fórmula: C₇H₇Br Peso molecular: 171.03 Beilstein Registry Number: 1903633 Número CE: 209-702-3

GRADE & PURITY ≥98%

Synonyms

3-Methyl-1-bromobenzene | M-METHYLPHENYL BROMIDE | NCGC00091781-02 | B0660 | AC-13058 | m-Tolyl bromide | SCHEMBL12678 | Toluene, 3-bromo- | 3-BROMOTOLUENE | 3-bromo-toluene | 3-tolyl bromide | 4-05-00-00827 (Beilstein Handbook Reference) | 3-Bromotoluene

Storage

Room temperature

Shipped In

FedEx DG Service

Visão geral

3-Bromotoluene is an electron-rich aryl bromide. It participates in the Heck reaction. 3-Bromotoluene undergoes palladium-catalyzed cyanation reaction in the presence of K4[Fe(CN)6] as the cyanide surrogate. It undergoes palladium-catalysed reaction with alkynyltriarylborates to yield trisubstituted alkenylboranes

Specifications

Sinónimos

3-Methyl-1-bromobenzene | M-METHYLPHENYL BROMIDE | NCGC00091781-02 | B0660 | AC-13058 | m-Tolyl bromide | SCHEMBL12678 | Toluene, 3-bromo- | 3-BROMOTOLUENE | 3-bromo-toluene | 3-tolyl bromide | 4-05-00-00827 (Beilstein Handbook Reference) | 3-Bromotoluene

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488181377
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181377
• Sorrisos canónicos: CC1=CC(=CC=C1)Br
• IUPAC Name: 1-bromo-3-methylbenzene
• InChIKey: WJIFKOVZNJTSGO-UHFFFAOYSA-N
• INCHI: 1S/C7H7Br/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
• SMILES isoméricas: CC1=CC(=CC=C1)Br
• WGK Alemanha: 3
• RTECS: XS7965400
• Número UN: 1992
• Grupo de embalagem: I
• Peso molecular: 171.03
• Beilstein: 1903633
• Reaxy-Rn: 1903633
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903633&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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Not miscible in water. Soluble in alcohols, ether and benzene.
• Sensibilidade: Light sensitive
• Índice de refração: 1.551
• Ponto de inflamação (°F): 140 °F
• Ponto de inflamação (°C): 60℃
• Ponto de ebulição (°C): 183.7°C
• Ponto de fusão (°C): -39.8°C
• Peso molecular: 171.030 g/mol
• XLogP3: 3.300
• 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: 70.800
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% 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 591-17-3, the molecular formula is C7H7Br, and the molecular weight is 171.03 g/mol. InChIKey WJIFKOVZNJTSGO-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.