5-Bromo-m-xylene - ≥98% , CAS No.556-96-7

CAS: 556-96-7 Cat. No.: B106980 分子式: C₈H₉Br 分子量: 185.06 Beilstein Registry Number: 5374 EC番号: 629-686-5

GRADE & PURITY ≥98%

Synonyms

AM62031 | Benzene, 1-bromo-3,5-dimethyl- | 1-Bromo-3,5-dimethylbenzene, 97% | B1792 | MFCD00000087 | A8038 | 1-bromo-3 , 5-dimethylbenzene | EN300-23824 | AC-9668 | SCHEMBL249769 | DTXSID30221221 | 1,3-Dimethyl-5-bromobenzene | 1-Bromo-3,5-dimethylbenzene

Storage

Room temperature

Shipped In

Normal

概要

Palladium catalyzed carbon-oxygen coupling of 1-bromo-3,5-dimethylbenzene and o-cresol to potassium hydroxide to produce o-tolyl-3,5-xylyl ether has been reported.

Specifications

同義語

AM62031 | Benzene, 1-bromo-3,5-dimethyl- | 1-Bromo-3,5-dimethylbenzene, 97% | B1792 | MFCD00000087 | A8038 | 1-bromo-3 , 5-dimethylbenzene | EN300-23824 | AC-9668 | SCHEMBL249769 | DTXSID30221221 | 1,3-Dimethyl-5-bromobenzene | 1-Bromo-3,5-dimethylbenzene

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488187867
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488187867
• カノニカル・スマイル: CC1=CC(=CC(=C1)Br)C
• IUPAC Name: 1-bromo-3,5-dimethylbenzene
• InChIKey: LMFRTSBQRLSJHC-UHFFFAOYSA-N
• INCHI: 1S/C8H9Br/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
• 異性体SMILES: CC1=CC(=CC(=C1)Br)C
• WGKドイツ: 3
• 分子量: 185.06
• Beilstein: 5374
• Reaxy-Rn: 1926375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1926375&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• 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

化学的性質と物理的性質

• 溶解度: Miscible with tetrahydrofuran.
• 屈折率: 1.5475-1.5495
• 引火点（°F）: 188.6 °F
• 引火点（°C）: 87℃
• 沸点（°C）: 202-204°C
• 分子量: 185.060 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 183.989 Da
• Monoisotopic Mass: 183.989 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.600
• 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

参考文献

1. Yaxin Zhang, Fuhan Liu, Yanjun Hou, Haijun Niu.  (2018)  Soluble high coloration efficiency electrochromic polymers based on (N-phenyl)carbazole, triphenylamine and 9,9-dioctyl-9H-fluorene.  SYNTHETIC METALS,      [PMID:] [10.1016/j.synthmet.2018.11.015]

よくある質問

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 ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 556-96-7, the molecular formula is C8H9Br, and the molecular weight is 185.06 g/mol. InChIKey LMFRTSBQRLSJHC-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.