2-Hydroxyacetophenone - ≥98% , CAS No.582-24-1

CAS: 582-24-1 Cat. No.: H102370 Molecular Weight: 136.15 Beilstein Registry Number: 8(3)298 EC Number: 209-480-8

GRADE & PURITY ≥98%

Synonyms

H0347 | 2-Hydroxy-1-phenylethan-1-one | C07189 | MFCD00041829 | NSC171232 | NSC-171232 | 2-Hydroxyacetophenone, 98% | alpha-hydroxy acetophenone | Hydroxymethyl phenyl ketone | 2-hydroxyaceto-phenone | FT-0612517 | .alpha.-Hydroxyacetophenone | Phenacyl a

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

H0347 | 2-Hydroxy-1-phenylethan-1-one | C07189 | MFCD00041829 | NSC171232 | NSC-171232 | 2-Hydroxyacetophenone, 98% | alpha-hydroxy acetophenone | Hydroxymethyl phenyl ketone | 2-hydroxyaceto-phenone | FT-0612517 | .alpha.-Hydroxyacetophenone | Phenacyl a

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508808525
• Canonical Smiles: C1=CC=C(C=C1)C(=O)CO
• IUPAC Name: 2-hydroxy-1-phenylethanone
• InChIKey: ZWVHTXAYIKBMEE-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)CO
• WGK Germany: 3
• Molecular Weight: 136.15
• Beilstein: 8(3)298
• Reaxy-Rn: 507951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507951&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Alpha-hydroxy ketones Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Alpha-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aromatic homomonocyclic compound
• Description: 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: primary alcohol - monohydroxyacetophenone

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

Chemical and Physical Properties

• Solubility: Soluble in water, ether, ethanol, chloroform.
• Sensitivity: Air & Moisture Sensitive
• Boil Point(°C): 126°C/12mmHg
• Melt Point(°C): 86-89°C
• Molecular Weight: 136.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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

References

1. Fangling Wu, Xishi Wu, Chaoxian Chi, Chuan-Fan Ding.  (2022)  Simultaneous Differentiation of C═C Position Isomerism in Fatty Acids through Ion Mobility and Theoretical Calculations.  ANALYTICAL CHEMISTRY,      [PMID:36008361] [10.1021/acs.analchem.2c02706]

2. Xie Chao, Lin Longfei, Huang Liang, Wang Zixin, Jiang Zhiwei, Zhang Zehui, Han Buxing.  (2021)  Zn-Nx sites on N-doped carbon for aerobic oxidative cleavage and esterification of C(CO)-C bonds.  Nature Communications,  12  (1): (1-12).  [PMID:34376654] [10.1038/s41467-021-25118-0]

3. Fu Tianyi, Ding He, Zhang Jingshuang, Bai Peng, Lyu Jiafei, Guo Xianghai.  (2021)  Direct synthesis of hierarchical zeolites through mesoporous 3D wormhole framework using single-head quaternary ammonium salt as structure-directing agent.  JOURNAL OF MATERIALS SCIENCE,  56  (10): (6110-6123).  [PMID:] [10.1007/s10853-020-05659-3]

4. Wen-Xin Wang, Wen-Li Jiang, Yang Liu, Yongfei Li, Jin Zhang, Chun-Yan Li.  (2020)  Near-infrared fluorescence probe with a large stokes shift for visualizing hydrogen peroxide in ulcerative colitis mice.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2020.128296]

5. Ping Wei, Ze-Wang Guo, Xiao-Ling Wu, Shan Liang, Xiao-Yang Ou, Pei Xu, Min-Hua Zong, Ji-Guo Yang, Wen-Yong Lou.  (2019)  Significantly enhancing the biocatalytic synthesis of chiral alcohols by semi-rationally engineering an anti-Prelog carbonyl reductase from Acetobacter sp. CCTCC M209061.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2019.110613]

6. Jie Hu, Kai Cheng, Qiong Wu, Dashuang Ding, Conggang Li, Zhen Li.  (2018)  A dual fluorogenic and 19F NMR probe for the detection of esterase activity.  Materials Chemistry Frontiers,  2  (6): (1201-1206).  [PMID:] [10.1039/C8QM00107C]

7. He Ding, Zixing Xiao, Jingshuang Zhang, Tianyi Fu, Peng Bai, Xianghai Guo.  (2018)  Hierarchical Hexagonal Zeolites: Intrinsic Transformation Directed by Precise Control of Synthetic Conditions.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.8b00389]

8. Gao Huiqin, Wu Xiangwen.  (2018)  A 3-hydroxyflavone derivative as fluorescence chemosensor for copper and zinc ions.  Chemistry of Heterocyclic Compounds,  54  (2): (125-129).  [PMID:] [10.1007/s10593-018-2243-9]

9. He Ding, Yixiao Zhang, Zixing Xiao, Jingshuang Zhang, Peng Bai, Najun Li, Xianghai Guo.  (2018)  Synthesis of Hierarchically Porous Zeolite Composites with Enhanced Catalytic Activity: Effect of Different Long-Chain Structure Directing Agents.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.7b01649]

10. Jie Shen, Xiaolong Li, Ying Zhang, Wenhao Wang, Zushun Xu, Kelvin W. K. Yeung, Ming Xu, Changfeng Yi.  (2012)  Synthesis and characterization of highly soluble and optically transparent polyimides derived from novel fluorinated pyridine-containing aromatic diamine.  HIGH PERFORMANCE POLYMERS,      [PMID:] [10.1177/0954008312462732]

11. Zhixuan Zhou, Jiaru Zhuo, Sujun Yan, Lin Ma.  (2013)  Design and synthesis of 3,5-diaryl-4,5-dihydro-1H-pyrazoles as new tyrosinase inhibitors.  BIOORGANIC & MEDICINAL CHEMISTRY,      [PMID:23391365] [10.1016/j.bmc.2012.12.054]