4-Methylphenethyl bromide - ≥97% , CAS No.6529-51-7

CAS: 6529-51-7 Cat. No.: M469504 分子式: CH₃C₆H₄CH₂CH₂Br 分子量: 199.09 EC番号: 627-553-6

GRADE & PURITY ≥97%

Synonyms

p-Methyl-.beta.-bromoethylbenzene | 4-Methylphenethylbromide | FT-0646438 | AKOS005216547 | MFCD00050368 | 2-p-Tolylethyl bromide | 1-(2-Bromoethyl)-4-methylbenzene # | Benzene, 1-(2-bromoethyl)-4-methyl- | 1-(2-bromoethyl)-4-methylbenzene;4-METHYLPHENETH

Storage

Room temperature

Specifications

同義語

p-Methyl-.beta.-bromoethylbenzene | 4-Methylphenethylbromide | FT-0646438 | AKOS005216547 | MFCD00050368 | 2-p-Tolylethyl bromide | 1-(2-Bromoethyl)-4-methylbenzene # | Benzene, 1-(2-bromoethyl)-4-methyl- | 1-(2-bromoethyl)-4-methylbenzene;4-METHYLPHENETH

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

パブケム・シド

488190356

カノニカル・スマイル

CC1=CC=C(C=C1)CCBr

IUPAC Name

1-(2-bromoethyl)-4-methylbenzene

InChIKey

IAZCKSJRRRXZEY-UHFFFAOYSA-N

INCHI

1S/C9H11Br/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7H2,1H3

異性体SMILES

CC1=CC=C(C=C1)CCBr

UN番号

3082

分子量

199.09

Reaxy-Rn

1906216

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906216&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

化学的性質と物理的性質

• 屈折率: n20/D 1.550
• 引火点（°F）: 230.0 °F - closed cup
• 引火点（°C）: 110 °C - closed cup
• 沸点（°C）: 100-101℃/9mmHg
• 分子量: 199.090 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 198.004 Da
• Monoisotopic Mass: 198.004 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 82.700
• 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