5-(4-Bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine - ≥95% , CAS No.10145-39-8

CAS: 10145-39-8 Cat. No.: B1299890 Molecular Weight: 241.09 PubChem CID: 53396284

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: C1C(OC(=N1)N)C2=CC=C(C=C2)Br
• IUPAC Name: 5-(4-bromophenyl)-4,5-dihydro-1,3-oxazol-2-amine
• InChIKey: QKNWNIQGFNMGFH-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)
• Isomeric SMILES: C1C(OC(=N1)N)C2=CC=C(C=C2)Br
• PubChem CID: 53396284
• Molecular Weight: 241.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Oxazolines Isoureas Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organobromides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Oxazoline - Isourea - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

• Melt Point(°C): 122-124°
• Molecular Weight: 241.080 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.99 Da
• Monoisotopic Mass: 239.99 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1