3′-Bromo-2,2,2-trifluoroacetophenone - ≥97% , CAS No.655-26-5

CAS: 655-26-5 Cat. No.: B464255 분자식: C₈H₄BrF₃O 분자량: 253.02 EC 번호: 625-399-4

GRADE & PURITY ≥97%

Synonyms

MFCD00511232 | 3'-Bromo-2,2,2-trifluoroacetophenone | 3'-Bromo-2,2,2-trifluoroacetophenone, 97% | DTXSID90562586 | AKOS005259569 | PS-7450 | SY026445 | 3 inverted exclamation mark -Bromo-2,2,2-trifluoroacetophenone | 1-(3-bromo-phenyl)-2,2,2-trifluoro-eth

Storage

Room temperature

Specifications

동의어

MFCD00511232 | 3'-Bromo-2,2,2-trifluoroacetophenone | 3'-Bromo-2,2,2-trifluoroacetophenone, 97% | DTXSID90562586 | AKOS005259569 | PS-7450 | SY026445 | 3 inverted exclamation mark -Bromo-2,2,2-trifluoroacetophenone | 1-(3-bromo-phenyl)-2,2,2-trifluoro-eth

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

Pubchem Sid

488198709

정식 스마일

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

IUPAC Name

1-(3-bromophenyl)-2,2,2-trifluoroethanone

InChIKey

JOKNUXPHMQZTQB-UHFFFAOYSA-N

INCHI

1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H

이성체 SMILES

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

분자량

253.02

Reaxy-Rn

2329910

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329910&ln=

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 Bromobenzenes Aryl bromides Alpha-haloketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Organobromide - Organofluoride - Alkyl fluoride - 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

• 굴절률: n20/D 1.504
• 끓는점(°C): 78 °C 在 2000帕
• 분자량: 253.020 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 251.94 Da
• Monoisotopic Mass: 251.94 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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