4-Amino-7-nitrobenzofurazan , CAS No.10199-91-4

CAS: 10199-91-4 Cat. No.: A1069033 Molecular Weight: 180.120 EC Number: 959-863-5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N
• IUPAC Name: 4-nitro-2,1,3-benzoxadiazol-7-amine
• InChIKey: YXKOGLINWAPXPE-UHFFFAOYSA-N
• INCHI: 1S/C6H4N4O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H,7H2
• Molecular Weight: 180.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Heteroaromatic compounds Furazans Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Nitroaromatic compound - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary amine - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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: 180.120 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 180.028 Da
• Monoisotopic Mass: 180.028 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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