2-Bromo-4-ethylphenol - ≥95% , CAS No.64080-15-5

CAS: 64080-15-5 Cat. No.: B589769 Molecular Weight: 201.06

GRADE & PURITY ≥95%

Synonyms

SCHEMBL1438878 | AKOS000319648 | 2-BROMO-4-ETHYLPHENOL | 2-bromo-4-ethyl-phenol | AMY8688 | FT-0737217 | DS-9992 | DTXSID40586378 | 2-bromo-4-ethyl phenol | XAVFMOSJCDSLCQ-UHFFFAOYSA-N | SY321386 | MFCD01593653 | Phenol, 2-bromo-4-ethyl- | PB43208 | 1-(3-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1438878 | AKOS000319648 | 2-BROMO-4-ETHYLPHENOL | 2-bromo-4-ethyl-phenol | AMY8688 | FT-0737217 | DS-9992 | DTXSID40586378 | 2-bromo-4-ethyl phenol | XAVFMOSJCDSLCQ-UHFFFAOYSA-N | SY321386 | MFCD01593653 | Phenol, 2-bromo-4-ethyl- | PB43208 | 1-(3-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCC1=CC(=C(C=C1)O)Br
• IUPAC Name: 2-bromo-4-ethylphenol
• InChIKey: XAVFMOSJCDSLCQ-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrO/c1-2-6-3-4-8(10)7(9)5-6/h3-5,10H,2H2,1H3
• Isomeric SMILES: CCC1=CC(=C(C=C1)O)Br
• Alternate CAS: 64080-15-5
• Molecular Weight: 201.06
• Reaxy-Rn: 2553755
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2553755&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 O-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: O-bromophenols
• Alternative Parents: Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Bromobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-bromophenols. These are bromophenols carrying a iodine at the C2 position of the benzene ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 201.060 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 199.984 Da
• Monoisotopic Mass: 199.984 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• 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