2-Bromo-4-(1,1,3,3-tetramethylbutyl)phenol - ≥98% , CAS No.57835-35-5

CAS: 57835-35-5 Cat. No.: B185343 Peso molecular: 285.2 Número EC: 689-119-2

GRADE & PURITY ≥98%

Synonyms

MFCD09907053 | 2-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol | 2-Bromo-4-(2,4,4-trimethylpent-2-yl)phenol | FT-0715772 | 2-Bromo-4-(1,1,3,3-tetramethylbutyl)phenol | 2-Bromo-4-t-octylphenol | CZNHJPFJMLYYCU-UHFFFAOYSA-N | 2-Bromo-4-tert-octylphenol | PS-71

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD09907053 | 2-bromo-4-(2, 4, 4-trimethylpentan-2-yl)phenol | 2-Bromo-4-(2, 4, 4-trimethylpent-2-yl)phenol | FT-0715772 | 2-Bromo-4-(1, 1, 3, 3-tetramethylbutyl)phenol | 2-Bromo-4-t-octylphenol | CZNHJPFJMLYYCU-UHFFFAOYSA-N | 2-Bromo-4-tert-octylphenol | PS-71

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)Br
• IUPAC Name: 2-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
• InChIKey: CZNHJPFJMLYYCU-UHFFFAOYSA-N
• INCHI: 1S/C14H21BrO/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10/h6-8,16H,9H2,1-5H3
• Isómeros SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)Br
• Peso molecular: 285.2
• Reaxy-Rn: 2212841
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212841&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: O-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 2-bromophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Peso molecular: 285.220 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 284.078 Da
• Monoisotopic Mass: 284.078 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 229.000
• 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