4′-Chloroacetophenone - ≥97% , CAS No.99-91-2

CAS: 99-91-2 Cat. No.: C103870 분자식: C₈H₇ClO 분자량: 154.59 Beilstein Registry Number: 386014 EC 번호: 202-800-7

GRADE & PURITY ≥97%

Synonyms

Ethanone, 1-(4-chlorophenyl)- | STK400323 | A846097 | BDBM50304447 | 4'-Chloroacetophenone | 4-Chloroacetophenone | 4-chloroace-tophenone | AI3-01370 | ZV4A71K303 | 1-(4-chlorophenyl)ethane-1-one | 4-Chlorophenyl methyl ketone | UNII-ZV4A71K303 | A904839

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

동의어

Ethanone, 1-(4-chlorophenyl)- | STK400323 | A846097 | BDBM50304447 | 4'-Chloroacetophenone | 4-Chloroacetophenone | 4-chloroace-tophenone | AI3-01370 | ZV4A71K303 | 1-(4-chlorophenyl)ethane-1-one | 4-Chlorophenyl methyl ketone | UNII-ZV4A71K303 | A904839

사양 및 순도

≥97%

보관 조건

Desiccated,Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• Pubchem Sid: 488180446
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180446
• 정식 스마일: CC(=O)C1=CC=C(C=C1)Cl
• IUPAC Name: 1-(4-chlorophenyl)ethanone
• InChIKey: BUZYGTVTZYSBCU-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• 이성체 SMILES: CC(=O)C1=CC=C(C=C1)Cl
• WGK 독일: 1
• RTECS: KM5600000
• UN 번호: 3416
• 분자량: 154.59
• Beilstein: 386014
• Reaxy-Rn: 386014
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386014&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 Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organic oxide - Hydrocarbon derivative - Organochloride - 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: monochlorobenzenes - acetophenones

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(인간)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (0.11 mg/ml at 25°C), alcohol, and ether.
• 동결점(°C): 15 °C
• 굴절률: 1.555
• 발화점(°F): 194 °F
• 발화점(°C): 90 °C
• 끓는점(°C): 232°C
• 녹는점(°C): 14-18°C
• 분자량: 154.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.019 Da
• Monoisotopic Mass: 154.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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

참고 문헌

1. Rui Chen, Qiuyue Li, Kai Xu, Zhiwei Zhang, Tianhua Wang, Jinkang Ma, Yan Xi, Lifeng Cao, Bing Teng, Haitao Wu.  (2022)  Molecular structure, vibrational spectroscopy (FT-IR, Raman), solvent effects, molecular docking and DFT studies of 1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-prop-2-en-1-one.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2022.133660]

2. Weinan Gong, Bin Xu, Xiaoshuang Yin, Ying Liu, Yun Chen, Wenzhong Yang.  (2019)  Halogen-substituted thiazole derivatives as corrosion inhibitors for mild steel in 0.5 M sulfuric acid at high temperature.  Journal of the Taiwan Institute of Chemical Engineers,      [PMID:] [10.1016/j.jtice.2019.02.018]

3. Guo-Chao Xu, Yue Wang, Ming-Hui Tang, Jie-Yu Zhou, Jing Zhao, Rui-Zhi Han, Ye Ni.  (2018)  Hydroclassified Combinatorial Saturation Mutagenesis: Reshaping Substrate Binding Pockets of KpADH for Enantioselective Reduction of Bulky–Bulky Ketones.  ACS Catalysis,      [PMID:] [10.1021/acscatal.8b02286]

4. Zhongwei Wang, Hu Li, Wenfeng Zhao, Song Yang.  (2018)  Low-temperature and solvent-free production of biomass-derived diesel-range C17 precursor via one-pot cascade acylation–alkylation over Sn4+-montmorillonite.  JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY,      [PMID:] [10.1016/j.jiec.2018.05.047]

5. Qingshan Zhao, Yang Li, Ru Liu, Ao Chen, Guoliang Zhang, Fengbao Zhang, Xiaobin Fan.  (2013)  Enhanced hydrogenation of olefins and ketones with a ruthenium complex covalently anchored on graphene oxide.  Journal of Materials Chemistry A,  1  (47): (15039-15045).  [PMID:] [10.1039/C3TA13378H]

6. Yu Zhu, Ying Wang, Huimin Zhao, Jinli Wei, Haoyuan Chen, Maroosha Javed, Linghua Zhuang, Guowei Wang.  (2025)  Synthesis, antioxidant activity, DFT simulations, molecular docking studies of Schiff base derivatives containing 2-(2-hydrazinyl) thiazole moiety.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.142150]