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

CAS: 6529-51-7 Cat. No.: M469504 Fórmula: CH₃C₆H₄CH₂CH₂Br Peso molecular: 199.09 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488190356
• Sonrisas canónicas: 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
• Isómeros SMILES: CC1=CC=C(C=C1)CCBr
• Número ONU: 3082
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: n20/D 1.550
• Punto de inflamación (°F): 230.0 °F - closed cup
• Punto de inflamación (°C): 110 °C - closed cup
• Punto de ebullición (°C): 100-101℃/9mmHg
• Peso molecular: 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