Dimethyl 4,4'-Biphenyldicarboxylate - ≥98% , CAS No.792-74-5

CAS: 792-74-5 Cat. No.: D155866 Molecular Weight: 270.28 EC Number: 212-341-4

GRADE & PURITY ≥98%

Synonyms

SR-01000397421 | SY057043 | W-111708 | Dimethyl biphenyl-4,4'-dicarboxylate | EINECS 212-341-4 | DB12475 | Dimethyl (1,1'-biphenyl)-4,4'-dicarboxylate | F15436 | SMR000304587 | (1,1'-Biphenyl)-4,4'-dicarboxylic acid, dimethyl ester | MFCD00017201 | Dimeth

Storage

Room temperature

Shipped In

Normal

Overview

Dimethyl biphenyl-4,4′-dicarboxylate is a planar biphenyldicarboxylic acid ester. Crystal data of dimethyl biphenyl-4, 4′-dicarboxylate has been reported.
Dimethyl biphenyl-4,4′-dicarboxylate may be employed as starting reagent for the synthesis of dimethyl 2-fluoro-and 2,2′-difluorobiphenyl-4,4′-dicarboxylates.

Specifications

Synonyms

SR-01000397421 | SY057043 | W-111708 | Dimethyl biphenyl-4, 4'-dicarboxylate | EINECS 212-341-4 | DB12475 | Dimethyl (1, 1'-biphenyl)-4, 4'-dicarboxylate | F15436 | SMR000304587 | (1, 1'-Biphenyl)-4, 4'-dicarboxylic acid, dimethyl ester | MFCD00017201 | Dimeth

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181792
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181792
• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC
• IUPAC Name: methyl 4-(4-methoxycarbonylphenyl)benzoate
• InChIKey: BKRIRZXWWALTPU-UHFFFAOYSA-N
• INCHI: 1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 270.28
• Reaxy-Rn: 2055852
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2055852&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 Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Melt Point(°C): 213-215℃
• Molecular Weight: 270.280 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 270.089 Da
• Monoisotopic Mass: 270.089 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 302.000
• 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