2',6'-Difluorophenacyl bromide - ≥98% , CAS No.56159-89-8

CAS: 56159-89-8 Cat. No.: D700999 분자식: C₈H₅BrF₂O 분자량: 235.02 EC 번호: 638-898-7

GRADE & PURITY ≥98%

Synonyms

2-Bromo-2’,6’-difluoroacetophenone

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

2-Bromo-2’,6’-difluoroacetophenone

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

528757067

정식 스마일

C1=CC(=C(C(=C1)F)C(=O)CBr)F

IUPAC Name

2-bromo-1-(2,6-difluorophenyl)ethanone

InChIKey

UZKLFNHMBFDXEN-UHFFFAOYSA-N

INCHI

1S/C8H5BrF2O/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3H,4H2

이성체 SMILES

C1=CC(=C(C(=C1)F)C(=O)CBr)F

분자량

235.02

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Alpha-haloketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Vinylogous halide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organobromide - Organofluoride - Alkyl bromide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 235.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 233.949 Da
• Monoisotopic Mass: 233.949 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• 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