2,1,3-Benzoxadiazole-4-carboxaldehyde - ≥94% , CAS No.32863-32-4

CAS: 32863-32-4 Cat. No.: B684662 Molecular Weight: 148.12 EC Number: 682-565-9

GRADE & PURITY ≥94%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥94%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥94%

Names and Identifiers

• Canonical Smiles: C1=CC2=NON=C2C(=C1)C=O
• IUPAC Name: 2,1,3-benzoxadiazole-4-carbaldehyde
• InChIKey: YBBRQAXNTWMMFZ-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
• Isomeric SMILES: C1=CC2=NON=C2C(=C1)C=O
• Molecular Weight: 148.12
• Reaxy-Rn: 510238
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=510238&ln=

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: Aryl-aldehydes Benzenoids Heteroaromatic compounds Furazans Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Aryl-aldehyde - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic oxygen compound - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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

• Boil Point(°C): 277.2°C at 760 mmHg
• Melt Point(°C): 100-102 °C
• Molecular Weight: 148.120 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 148.027 Da
• Monoisotopic Mass: 148.027 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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