3-(2-bromoethyl)-3-methyl-3H-diazirine - ≥95% , CAS No.29205-50-3

CAS: 29205-50-3 Cat. No.: B1270290 Molecular Weight: 163.02 EC Number: 842-505-6 PubChem CID: 86767392

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(N=N1)CCBr
• IUPAC Name: 3-(2-bromoethyl)-3-methyldiazirine
• InChIKey: WFYMPPCLRKCDPF-UHFFFAOYSA-N
• INCHI: 1S/C4H7BrN2/c1-4(2-3-5)6-7-4/h2-3H2,1H3
• Isomeric SMILES: CC1(N=N1)CCBr
• PubChem CID: 86767392
• Molecular Weight: 163.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azacyclic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azacyclic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azacyclic compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Diazirines Organonitrogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Diazirine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azacyclic compounds. These are organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other.
• 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: 163.020 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.979 Da
• Monoisotopic Mass: 161.979 Da
• Topological Polar Surface Area: 24.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 93.900
• 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