4-Chlorobenzyl benzoate - ≥97% , CAS No.20386-93-0

CAS: 20386-93-0 Cat. No.: C468923 Peso molecular: 246.69

GRADE & PURITY ≥97%

Synonyms

(4-chlorophenyl)methyl benzoate | 4-Chlorobenzyl benzoate | 4-Chlorobenzyl benzoate, 97% | NSC408869 | NSC-408869 | FT-0618192 | 4-CHLOROBENZYL BENZOATE 97 | DTXSID20275733 | 4-CHLOROBENZYLBENZOATE97 | 4-CHLOROBENZYLBENZOATE | AKOS015889268 | SCHEMBL2357

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Description

4-Chlorobenzyl benzoate can be synthesized from the reaction between 4-chlorobenzyl chloride and sodium benzoate in the presence of tri-n-butylamine (catalyst). It can also be obtained by reacting sodium benzoate and 4-chlorotoluene.

Specifications

Sinónimos

(4-chlorophenyl)methyl benzoate | 4-Chlorobenzyl benzoate | 4-Chlorobenzyl benzoate, 97% | NSC408869 | NSC-408869 | FT-0618192 | 4-CHLOROBENZYL BENZOATE 97 | DTXSID20275733 | 4-CHLOROBENZYLBENZOATE97 | 4-CHLOROBENZYLBENZOATE | AKOS015889268 | SCHEMBL2357

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504754866
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754866
• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)OCC2=CC=C(C=C2)Cl
• IUPAC Name: (4-chlorophenyl)methyl benzoate
• InChIKey: ARLTXMAKDGVKNK-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClO2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)OCC2=CC=C(C=C2)Cl
• WGK Alemania: 3
• Peso molecular: 246.69
• Reaxy-Rn: 2273517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2273517&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzyloxycarbonyls Benzoyl derivatives Chlorobenzenes Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzyloxycarbonyl - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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

Objetivos asociados (no humanos)

Agtr1 Type-1A angiotensin II receptor (520 Activities)

Discover Target: Agtr1

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 57 - 61 °C
• Peso molecular: 246.690 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 246.045 Da
• Monoisotopic Mass: 246.045 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 241.000
• 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