Ethyl 2-chloropropionate - ≥97% , CAS No.535-13-7

CAS: 535-13-7 Cat. No.: E100647 Summenformel: C₅H₉ClO₂ Molekulargewicht: 136.58 Beilstein Registry Number: 773906 EG-Nummer: 208-610-0

GRADE & PURITY ≥97%

Synonyms

ethyl (2RS)-2-chloropropionate | Ethyl-2-chloropropionate | UN 2935 | DTXSID70870595 | LS-13056 | NSC 522671 | EC 208-610-0 | FT-0641525 | Ethyl .alpha.-chloropropionate | LXW30UR82C | alpha -chloropropionic acid, ethyl ester | MFCD00000864 | Propanoic ac

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyme

ethyl (2RS)-2-chloropropionate | Ethyl-2-chloropropionate | UN 2935 | DTXSID70870595 | LS-13056 | NSC 522671 | EC 208-610-0 | FT-0641525 | Ethyl .alpha.-chloropropionate | LXW30UR82C | alpha -chloropropionic acid, ethyl ester | MFCD00000864 | Propanoic ac

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504752008
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752008
• Kanonisches Lächeln: CCOC(=O)C(C)Cl
• IUPAC Name: ethyl 2-chloropropanoate
• InChIKey: JEAVBVKAYUCPAQ-UHFFFAOYSA-N
• INCHI: 1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
• Isomere SMILES: CCOC(=O)C(C)Cl
• WGK Deutschland: 3
• UN-Nummer: 2935
• Verpackungsgruppe: III
• Molekulargewicht: 136.58
• Beilstein: 773906
• Reaxy-Rn: 773906
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773906&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water, soluble in ethanol and ether.
• Brechungsindex: 1.416-1.418
• Flammpunkt (°F): 107.6 °F
• Flammpunkt (°C): 38℃
• Siedepunkt (°C): 146-149°C
• Molekulargewicht: 136.580 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 136.029 Da
• Monoisotopic Mass: 136.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 82.500
• 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

Referenzen

1. Xingyu Pu, Jian Han, Shuangjie Wang, Hui Zhou, Qi Cao, Jiabao Yang, Ziwei He, Xuanhua Li.  (2021)  Surface modification with ionic liquid for efficient CsPbI2Br perovskite solar cells.  Journal of Materiomics,      [PMID:] [10.1016/j.jmat.2021.02.004]

2. Tian Tian, Xiaoling Hu, Ping Guan, Shuangjie Wang, Xiaoqi Ding.  (2017)  Density and thermodynamic performance of energetic ionic liquids based on 1-alkyl/esteryl-4-amino-1,2,4-triazolium.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2017.09.024]

3. Tian Tian, Xiaoling Hu, Ping Guan, Yimei Tang.  (2016)  Investigation of Surface and Solubility Properties of N-Vinylimidazolium Tetrahalogenidoferrate(III) Magnetic Ionic Liquids Using Density Functional Theory.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.5b00395]

4. Jian Guan, Xiaodi Yu, Minghui He, Wenfeng Han, Ying Li, Zongjian Liu, Panpan Zhang, Haodong Tang.  (2024)  Synthesis of Ultrahigh Molecular Weight Poly (Trifluoroethyl Methacrylate) Initiated by the Combination of Palladium Nanoparticles with Organic Halides.  Polymers,  16  (19): (2764).  [PMID:39408474] [10.3390/polym16192764]