Ethyl 4′-methoxy-4-biphenylcarboxylate - ≥98% , CAS No.732-80-9

CAS: 732-80-9 Cat. No.: E186308 Molecular Weight: 256.3

GRADE & PURITY ≥98%

Synonyms

Ethyl-4'-methoxy-4-biphenylcarboxylate | J-521036 | DTXSID50377416 | 4-Biphenylcarboxylic acid,4'-methoxy-,ethyl ester | 4'-Methoxy-biphenyl-4-carboxylic acid ethyl ester | MFCD00671953 | 4'-Methoxy-[1,1'-biphenyl]-4-carboxylic acid, ethyl ester | 4'-Meth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl-4'-methoxy-4-biphenylcarboxylate | J-521036 | DTXSID50377416 | 4-Biphenylcarboxylic acid, 4'-methoxy-, ethyl ester | 4'-Methoxy-biphenyl-4-carboxylic acid ethyl ester | MFCD00671953 | 4'-Methoxy-[1, 1'-biphenyl]-4-carboxylic acid, ethyl ester | 4'-Meth

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193393
• Canonical Smiles: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC
• IUPAC Name: ethyl 4-(4-methoxyphenyl)benzoate
• InChIKey: LGFDQZCUDVWAIQ-UHFFFAOYSA-N
• INCHI: 1S/C16H16O3/c1-3-19-16(17)14-6-4-12(5-7-14)13-8-10-15(18-2)11-9-13/h4-11H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC
• WGK Germany: 3
• Molecular Weight: 256.3
• Reaxy-Rn: 3303497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3303497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Chemical and Physical Properties

• Melt Point(°C): 102-108 °C (lit.)
• Molecular Weight: 256.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• 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: 274.000
• 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