2,3-Difluoroacetophenone - ≥97% , CAS No.18355-80-1

CAS: 18355-80-1 Cat. No.: D120673 분자식: C₈H₆F₂O 분자량: 156.13 Beilstein Registry Number: 2963572 EC 번호: 639-314-3

GRADE & PURITY ≥97%

Synonyms

Sodiumacrylate | 2',3'-Difluoroacetophenone, AldrichCPR | 1-(2,3-Difluorophenyl)ethanone # | 1-(2,3-Difluorophenyl)ethanone | 1-(2,3-difluoro-phenyl)-ethanone | MFCD00061274 | EN300-124907 | 1-(2,3-difluorophenyl)ethan-1-one | SCHEMBL717464 | DTXSID103340

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Sodiumacrylate | 2',3'-Difluoroacetophenone, AldrichCPR | 1-(2,3-Difluorophenyl)ethanone # | 1-(2,3-Difluorophenyl)ethanone | 1-(2,3-difluoro-phenyl)-ethanone | MFCD00061274 | EN300-124907 | 1-(2,3-difluorophenyl)ethan-1-one | SCHEMBL717464 | DTXSID103340

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• Pubchem Sid: 488190026
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190026
• 정식 스마일: CC(=O)C1=C(C(=CC=C1)F)F
• IUPAC Name: 1-(2,3-difluorophenyl)ethanone
• InChIKey: PQUXFUBNSYCQAL-UHFFFAOYSA-N
• INCHI: 1S/C8H6F2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
• 이성체 SMILES: CC(=O)C1=C(C(=CC=C1)F)F
• 분자량: 156.13
• Beilstein: 2963572
• Reaxy-Rn: 2963572
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2963572&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: Acetophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Vinylogous halides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Organofluoride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - 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

관련 대상(비인간)

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.489
• 끓는점(°C): 84-85°C/20mmHg
• 분자량: 156.130 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 156.039 Da
• Monoisotopic Mass: 156.039 Da
• Topological Polar Surface Area: 17.100 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