Diethyl 2,2'-dimethylbiphenyl-4,4'-dicarboxylate - ≥95% , CAS No.855254-76-1

CAS: 855254-76-1 Cat. No.: D304776 Molecular Weight: 326.39

GRADE & PURITY ≥95%

Synonyms

AKOS026673835 | ethyl 4-(4-ethoxycarbonyl-2-methylphenyl)-3-methylbenzoate | Diethyl2,2'-dimethylbiphenyl-4,4'-dicarboxylate | SCHEMBL70169 | DS-9900 | MFCD21333033 | C20H22O4 | Diethyl 2,2'-dimethylbiphenyl-4,4'-dicarboxylate | DTXSID10735391 | Diethyl 2

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AKOS026673835 | ethyl 4-(4-ethoxycarbonyl-2-methylphenyl)-3-methylbenzoate | Diethyl2, 2'-dimethylbiphenyl-4, 4'-dicarboxylate | SCHEMBL70169 | DS-9900 | MFCD21333033 | C20H22O4 | Diethyl 2, 2'-dimethylbiphenyl-4, 4'-dicarboxylate | DTXSID10735391 | Diethyl 2

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504771845
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771845
• Canonical Smiles: CCOC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C(=O)OCC)C)C
• IUPAC Name: ethyl 4-(4-ethoxycarbonyl-2-methylphenyl)-3-methylbenzoate
• InChIKey: NQAJKEFVVKYKNC-UHFFFAOYSA-N
• INCHI: 1S/C20H22O4/c1-5-23-19(21)15-7-9-17(13(3)11-15)18-10-8-16(12-14(18)4)20(22)24-6-2/h7-12H,5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C(C=C1)C2=C(C=C(C=C2)C(=O)OCC)C)C
• Molecular Weight: 326.39
• Reaxy-Rn: 3417609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3417609&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 Toluenes Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Toluene - 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

Chemical and Physical Properties

• Boil Point(°C): 437.0±45.0°C at 760 mmHg
• Molecular Weight: 326.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 326.152 Da
• Monoisotopic Mass: 326.152 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 393.000
• 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