6-Bromo-3-(methoxycarbonyl)-2-methylbenzo[b]furan-5-yl 4-nitrobenzoate , CAS No.308295-38-7

CAS: 308295-38-7 Cat. No.: B1243784 Molecular Weight: 434.2 EC Number: 122-255-8

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC(=C(C=C2O1)Br)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 6-bromo-2-methyl-5-(4-nitrobenzoyl)oxy-1-benzofuran-3-carboxylate
• InChIKey: HNIDQBZKPWKGRD-UHFFFAOYSA-N
• INCHI: 1S/C18H12BrNO7/c1-9-16(18(22)25-2)12-7-15(13(19)8-14(12)26-9)27-17(21)10-3-5-11(6-4-10)20(23)24/h3-8H,1-2H3
• Molecular Weight: 434.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Benzofurans Furoic acid esters Nitrobenzenes Benzoyl derivatives Furan-3-carboxylic acid esters Nitroaromatic compounds Dicarboxylic acids and derivatives Aryl bromides Methyl esters Heteroaromatic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organobromides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Furoic acid ester - Benzofuran - Nitrobenzene - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Nitroaromatic compound - Benzoyl - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - Heteroaromatic compound - Furan - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 434.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 432.98 Da
• Monoisotopic Mass: 432.98 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 587.000
• 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