2′,4′-Dichloro-5′-fluoroacetophenone - ≥97% , CAS No.704-10-9

CAS: 704-10-9 Cat. No.: D134416 분자식: C₈H₅Cl₂FO 분자량: 207.03 EC 번호: 615-113-6

GRADE & PURITY ≥97%

Synonyms

6-acetyl-1,3-dichloro-4-fluorobenzene | AKOS000120728 | EN300-21416 | DivK1c_001100 | 2 inverted exclamation mark ,4 inverted exclamation mark -Dichloro-5 inverted exclamation mark -fluoroacetophenone | Acetophenone, 2',4'-dichloro-5'-fluoro- | DTXSID8022

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

개요

Versatile intermediate which is used in the synthesis of fluoroquinolone and other heterocyclic antibacterials.

Specifications

동의어

6-acetyl-1,3-dichloro-4-fluorobenzene | AKOS000120728 | EN300-21416 | DivK1c_001100 | 2 inverted exclamation mark ,4 inverted exclamation mark -Dichloro-5 inverted exclamation mark -fluoroacetophenone | Acetophenone, 2',4'-dichloro-5'-fluoro- | DTXSID8022

사양 및 순도

≥97%

보관 조건

Protected from light,Room temperature,Argon charged

배송

Normal

순수함

≥97%

이름과 식별자

• Pubchem Sid: 508807526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508807526
• 정식 스마일: CC(=O)C1=CC(=C(C=C1Cl)Cl)F
• IUPAC Name: 1-(2,4-dichloro-5-fluorophenyl)ethanone
• InChIKey: FAKJFAMIABOKBW-UHFFFAOYSA-N
• INCHI: 1S/C8H5Cl2FO/c1-4(12)5-2-8(11)7(10)3-6(5)9/h2-3H,1H3
• 이성체 SMILES: CC(=O)C1=CC(=C(C=C1Cl)Cl)F
• 분자량: 207.03
• Reaxy-Rn: 3090042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3090042&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 Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - 1,3-dichlorobenzene - Aryl alkyl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Vinylogous halide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organofluoride - 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive，Air sensitive
• 굴절률: 1.546
• 발화점(°F): 230°F
• 발화점(°C): >110℃
• 끓는점(°C): 115 °C/5 mmHg
• 녹는점(°C): 35 °C
• 분자량: 207.030 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 205.97 Da
• Monoisotopic Mass: 205.97 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• 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