(2-Butyl-5-nitrobenzofuran-3-yl)(4-hydroxyphenyl)methanone - ≥98% , CAS No.141645-16-1

CAS: 141645-16-1 Cat. No.: B587186 Molecular Weight: 339.34 EC Number: 604-244-4

GRADE & PURITY ≥98%

Synonyms

A885579 | AS-18906 | CHEBI:194079 | 73HKT5L2NJ | (2-butyl-5-nitro-1-benzofur-3-yl)-(4-hydroxyphenyl)methanon | Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)- | Methanone, (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)- | 2-n-butyl-3-(

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A885579 | AS-18906 | CHEBI:194079 | 73HKT5L2NJ | (2-butyl-5-nitro-1-benzofur-3-yl)-(4-hydroxyphenyl)methanon | Methanone, (2-butyl-5-nitro-3-benzofuranyl)(4-hydroxyphenyl)- | Methanone, (2-butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)- | 2-n-butyl-3-(

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766466
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766466
• Canonical Smiles: CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)O
• IUPAC Name: (2-butyl-5-nitro-1-benzofuran-3-yl)-(4-hydroxyphenyl)methanone
• InChIKey: ZJZKLBXEGZKOBW-UHFFFAOYSA-N
• INCHI: 1S/C19H17NO5/c1-2-3-4-17-18(19(22)12-5-8-14(21)9-6-12)15-11-13(20(23)24)7-10-16(15)25-17/h5-11,21H,2-4H2,1H3
• Isomeric SMILES: CCCCC1=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])C(=O)C3=CC=C(C=C3)O
• Molecular Weight: 339.34
• Reaxy-Rn: 11736142
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11736142&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzofurans 3-aroylfurans Benzoyl derivatives Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Aldehydes Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzofuran - Nitroaromatic compound - Benzoyl - 3-aroylfuran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Oxacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Aldehyde - Organic nitrogen compound - Organic salt - Organic zwitterion - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a 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

• Molecular Weight: 339.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 339.111 Da
• Monoisotopic Mass: 339.111 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 483.000
• 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