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

CAS: 6529-51-7 Cat. No.: M469504 Formule: CH₃C₆H₄CH₂CH₂Br Poids moléculaire: 199.09 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 488190356
• Sourires canoniques: 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
• Isomères SMILES: CC1=CC=C(C=C1)CCBr
• Numéro ONU: 3082
• Poids moléculaire: 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
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: n20/D 1.550
• Point d'éclair (°F): 230.0 °F - closed cup
• Point d'éclair (°C): 110 °C - closed cup
• Point d'ébullition (°C): 100-101℃/9mmHg
• Poids moléculaire: 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