5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)benzofuran-2(3H)-one - ≥98% , CAS No.164391-52-0

CAS: 164391-52-0 Cat. No.: D404287 Molecular Weight: 350.5

GRADE & PURITY ≥98%

Synonyms

5,7-di-tert-butyl-3-(3,4-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-one | CYHYIIFODCKQNP-UHFFFAOYSA-N | SY247201 | 66Z7T9UCWM | AKOS030631720 | UNII-66Z7T9UCWM | 5,7-di-tert-butyl-3-(3,4-dimethyl-phenyl)-3h benzofuran-2-one | 2(3H)-Benzofuranone, 5,7-bis(

Storage

Room temperature

Specifications

Synonyms

5, 7-di-tert-butyl-3-(3, 4-dimethylphenyl)-2, 3-dihydro-1-benzofuran-2-one | CYHYIIFODCKQNP-UHFFFAOYSA-N | SY247201 | 66Z7T9UCWM | AKOS030631720 | UNII-66Z7T9UCWM | 5, 7-di-tert-butyl-3-(3, 4-dimethyl-phenyl)-3h benzofuran-2-one | 2(3H)-Benzofuranone, 5, 7-bis(

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196463
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196463
• Canonical Smiles: CC1=C(C=C(C=C1)C2C3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)OC2=O)C
• IUPAC Name: 5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
• InChIKey: CYHYIIFODCKQNP-UHFFFAOYSA-N
• INCHI: 1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3
• Isomeric SMILES: CC1=C(C=C(C=C1)C2C3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)OC2=O)C
• Molecular Weight: 350.5
• Reaxy-Rn: 8341716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8341716&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans
      • Subclass 1-phenylcoumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: 1-phenylcoumarans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-phenylcoumarans
• Alternative Parents: Benzofurans o-Xylenes Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylcoumaran - Benzofuran - O-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-phenylcoumarans. These are compounds containing a coumaran ring system substituted at the 1-position with phenyl group.
• 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

• Solubility: Soluble in Acetone
• Melt Point(°C): 134 °C
• Molecular Weight: 350.500 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 350.225 Da
• Monoisotopic Mass: 350.225 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 523.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1