Ethyl 3-(4-chlorophenyl)propanoate - ≥98% , CAS No.7116-36-1

CAS: 7116-36-1 Cat. No.: E589967 Formule: C₁₁H₁₃ClO₂ Poids moléculaire: 212.67

GRADE & PURITY ≥98%

Synonyms

Ethyl 3-(4-chlorophenyl)propanoate | SCHEMBL95661 | Ethyl3-(4-chlorophenyl)propanoate | AMY4092 | 3-(4-chlorophenyl)Propanoic acid ethyl ester | Ethyl 3-(4'-chlorophenyl)propionate | Benzenepropanoic acid,4-chloro-,ethyl ester | MFCD07772956 | YNEYMDBBOTW

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonymes

Ethyl 3-(4-chlorophenyl)propanoate | SCHEMBL95661 | Ethyl3-(4-chlorophenyl)propanoate | AMY4092 | 3-(4-chlorophenyl)Propanoic acid ethyl ester | Ethyl 3-(4'-chlorophenyl)propionate | Benzenepropanoic acid,4-chloro-,ethyl ester | MFCD07772956 | YNEYMDBBOTW

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Desiccated,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504765734
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765734
• Sourires canoniques: CCOC(=O)CCC1=CC=C(C=C1)Cl
• IUPAC Name: ethyl 3-(4-chlorophenyl)propanoate
• InChIKey: YNEYMDBBOTWIAL-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
• Isomères SMILES: CCOC(=O)CCC1=CC=C(C=C1)Cl
• Poids moléculaire: 212.67
• Reaxy-Rn: 2049675
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049675&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Fatty acid esters Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Fatty acid ester - Aryl chloride - Aryl halide - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 212.670 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 212.06 Da
• Monoisotopic Mass: 212.06 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 174.000
• 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