2-(3-Chlorophenoxy)propionic acid - analytical standard , CAS No.101-10-0

CAS: 101-10-0 Cat. No.: C114952 分子式: C₉H₉ClO₃ 分子量: 200.62 Beilstein Registry Number: 6(3)683 EC番号: 202-915-2

GRADE & PURITY Analytical standard

Synonyms

DTXCID7014232 | NCGC00160360-03 | Amchem 3-CP | 3CP | 3-CPPA | 2-(3-Chlorophenoxy)-PropionicAcid | SWELPINE | Tox21_300676 | 3CPA | BS-4113 | J-000324 | Metachlorphenprop | NCGC00254584-01 | 2-(3-Chlorophenoxy)propanoic acid | EN300-17822 | SR-01000059921

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

DTXCID7014232 | NCGC00160360-03 | Amchem 3-CP | 3CP | 3-CPPA | 2-(3-Chlorophenoxy)-PropionicAcid | SWELPINE | Tox21_300676 | 3CPA | BS-4113 | J-000324 | Metachlorphenprop | NCGC00254584-01 | 2-(3-Chlorophenoxy)propanoic acid | EN300-17822 | SR-01000059921

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• パブケム・シド: 528771171
• カノニカル・スマイル: CC(C(=O)O)OC1=CC(=CC=C1)Cl
• IUPAC Name: 2-(3-chlorophenoxy)propanoic acid
• InChIKey: YNTJKQDWYXUTLZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6H,1H3,(H,11,12)
• 異性体SMILES: CC(C(=O)O)OC1=CC(=CC=C1)Cl
• WGKドイツ: 2
• RTECS: UE9285000
• 分子量: 200.62
• Beilstein: 6(3)683
• Reaxy-Rn: 1876444
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass 2-phenoxypropionic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: 2-phenoxypropionic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenoxypropionic acids
• Alternative Parents: Phenoxyacetic acid derivatives Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenoxypropionic acid - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Organochloride - Hydrocarbon derivative - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.
• 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

化学的性質と物理的性質

• 融点（°C）: 113-115°C
• 分子量: 200.620 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.024 Da
• Monoisotopic Mass: 200.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Yuanjing Lin, Jialiang Guo, Hang Lin, Jincai Wang, Govert W. Somsen, Jacques Crommen, Zhengjin Jiang.  (2017)  Effect of fabrication strategy on the enantioseparation performance of β-cyclodextrin-functionalized polymethacrylate monoliths: A comparative evaluation.  JOURNAL OF SEPARATION SCIENCE,  40  (19): (3754-3762).  [PMID:28749038] [10.1002/jssc.201700424]

2. Jialiang Guo, Yuan Xiao, Yuanjing Lin, Jacques Crommen, Zhengjin Jiang.  (2016)  Effect of the crosslinker type on the enantioseparation performance of β-cyclodextrin functionalized monoliths prepared by the one-pot approach.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27268520] [10.1016/j.chroma.2016.05.078]

3. Jialiang Guo, Yuan Xiao, Yuanjing Lin, Qiaoxuan Zhang, Yiqun Chang, Jacques Crommen, Zhengjin Jiang.  (2016)  Influence of the linking spacer length and type on the enantioseparation ability of β-cyclodextrin functionalized monoliths.  TALANTA,      [PMID:26992519] [10.1016/j.talanta.2016.02.016]

4. Fang Wen, Yao Liu, Hehe Yang, Xu Yan, YanDong Zhang, Zhimei Zhong.  (2024)  Preparation, characterization, antioxidant, and antifungal activity of phenyl/indolyl-acyl chitooligosaccharides.  CARBOHYDRATE RESEARCH,      [PMID:38479043] [10.1016/j.carres.2024.109077]