3,4-Dimethyl-1,2,5-oxadiazole - ≥97% , CAS No.4975-21-7

CAS: 4975-21-7 Cat. No.: D635938 Molecular Weight: 98.10 EC Number: 962-718-9

GRADE & PURITY ≥97%

Synonyms

LU68492000 | JKJSZGJVBAWEFB-UHFFFAOYSA-N | 1,2,5-Oxadiazole, 3,4-dimethyl- | 3,4-Dimethyl-1,2,5-oxadiazole | AS-56633 | Furazan, dimethyl- | NSC 4734 | Furazan,4-dimethyl- | 3-Nitrotrifluoromethyl benzene | Dimethylfurazan | NSC 100146 | NSC100146 | NSC-1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

LU68492000 | JKJSZGJVBAWEFB-UHFFFAOYSA-N | 1, 2, 5-Oxadiazole, 3, 4-dimethyl- | 3, 4-Dimethyl-1, 2, 5-oxadiazole | AS-56633 | Furazan, dimethyl- | NSC 4734 | Furazan, 4-dimethyl- | 3-Nitrotrifluoromethyl benzene | Dimethylfurazan | NSC 100146 | NSC100146 | NSC-1

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NON=C1C
• IUPAC Name: 3,4-dimethyl-1,2,5-oxadiazole
• InChIKey: JKJSZGJVBAWEFB-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2O/c1-3-4(2)6-7-5-3/h1-2H3
• Isomeric SMILES: CC1=NON=C1C
• Alternate CAS: 4975-21-7
• NSC Number: 4734
• Molecular Weight: 98.10

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Furazans
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Furazan - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furazans. These are compounds containing a furazan moiety, which consists of a five-membered aromatic ring with 1 oxygen and 2 nitrogen atoms at positions 2, 1, and 5, respectively.
• 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): 157
• Molecular Weight: 98.100 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 98.048 Da
• Monoisotopic Mass: 98.048 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 58.700
• 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