Ethyl 4-(benzyloxy)benzoate - ≥98% , CAS No.56441-55-5

CAS: 56441-55-5 Cat. No.: E185241 Formula: C₁₆H₁₆O₃ Peso molecolare: 256.3 Numero EC: 108-783-1

GRADE & PURITY ≥98%

Synonyms

ethyl 4-phenylmethoxybenzoate | Ethyl 4-benzyloxybenzoate | Brl 10894 | Brl-10894 | SCHEMBL340618 | STL065849 | HMS558L18 | ethyl 4-(phenylmethoxy)benzoate | Ethyl 4-(benzyloxy)benzoate | 4-ethoxycarbonylphenoxyphenyl methane | MFCD00174341 | 4-ethoxycarb

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

ethyl 4-phenylmethoxybenzoate | Ethyl 4-benzyloxybenzoate | Brl 10894 | Brl-10894 | SCHEMBL340618 | STL065849 | HMS558L18 | ethyl 4-(phenylmethoxy)benzoate | Ethyl 4-(benzyloxy)benzoate | 4-ethoxycarbonylphenoxyphenyl methane | MFCD00174341 | 4-ethoxycarb

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488188557

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188557

Sorrisi canonici

CCOC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2

IUPAC Name

ethyl 4-phenylmethoxybenzoate

InChIKey

UMOKJIWMQFEFJE-UHFFFAOYSA-N

INCHI

1S/C16H16O3/c1-2-18-16(17)14-8-10-15(11-9-14)19-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

Isomeri SMILES

CCOC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2

Peso molecolare

256.3

Reaxy-Rn

2736729

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2736729&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Obiettivi associati (non umani)

Rattus norvegicus (775804 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di fusione (°C): 42-44℃
• Peso molecolare: 256.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 256.11 Da
• Monoisotopic Mass: 256.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 263.000
• 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