1-(2-Bromo-4-hydroxyphényl)éthanone - ≥98% , CAS No.61791-99-9

CAS: 61791-99-9 Cat. No.: B194221 Formule: C₈H₇BrO₂ Poids moléculaire: 215.04

GRADE & PURITY ≥98%

Synonyms

1-(2-BROMO-4-HYDROXYPHENYL)ETHANONE | SCHEMBL687914 | DTXSID7057573 | 2-Brom-4-hydroxyacetophenon | 1-(2-bromo-4-hydroxyphenyl)ethan-1-one | A817547 | A868636 | MFCD03428552 | FT-0687070 | 2''-BROMO-4''-HYDROXYACETOPHENONE | 2'-BROMO-4'-HYDROXYACETOPHENON

Storage

Température ambiante, charge d'argon

Shipped In

Normal

Specifications

Synonymes

1-(2-BROMO-4-HYDROXYPHENYL)ETHANONE | SCHEMBL687914 | DTXSID7057573 | 2-Brom-4-hydroxyacetophenon | 1-(2-bromo-4-hydroxyphenyl)ethan-1-one | A817547 | A868636 | MFCD03428552 | FT-0687070 | 2''-BROMO-4''-HYDROXYACETOPHENONE | 2'-BROMO-4'-HYDROXYACETOPHENON

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Température ambiante, charge d'argon

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504767341
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767341
• Sourires canoniques: CC(=O)C1=C(C=C(C=C1)O)Br
• IUPAC Name: 1-(2-bromo-4-hydroxyphenyl)ethanone
• InChIKey: UHZMXDQVZPWRQD-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
• Isomères SMILES: CC(=O)C1=C(C=C(C=C1)O)Br
• Poids moléculaire: 215.04
• Reaxy-Rn: 3241237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3241237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones M-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous halides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - 3-bromophenol - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Organobromide - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• Sensibilité: Light sensitive
• Poids moléculaire: 215.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.963 Da
• Monoisotopic Mass: 213.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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