3-(4-Bromophenoxy)azetidine - ≥95% , CAS No.954224-25-0

CAS: 954224-25-0 Cat. No.: B1063722 Summenformel: C9H10BrNO EG-Nummer: 969-221-6 PubChem CID: 24902358

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1C(CN1)OC2=CC=C(C=C2)Br

IUPAC Name

3-(4-bromophenoxy)azetidine

InChIKey

FWLCPBKLVSGXQV-UHFFFAOYSA-N

INCHI

1S/C9H10BrNO/c10-7-1-3-8(4-2-7)12-9-5-11-6-9/h1-4,9,11H,5-6H2

Isomere SMILES

C1C(CN1)OC2=CC=C(C=C2)Br

PubChem CID

24902358

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Bromobenzenes Alkyl aryl ethers Aryl bromides Azetidines Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Azetidine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Ether - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 228.090 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.995 Da
• Monoisotopic Mass: 226.995 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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