3-Bromodihydro-2H-pyran-4(3H)-one - ≥97% , CAS No.98021-79-5

CAS: 98021-79-5 Cat. No.: B178591 Summenformel: C₅H₇BrO₂ Molekulargewicht: 179.01 EG-Nummer: 854-646-0

GRADE & PURITY ≥97%

Synonyms

3-BROMODIHYDRO-2H-PYRAN-4(3H)-ONE | AMY6158 | PB18064 | 3-bromo-tetrahydro-pyran-4-one | 3-BROMO-TETRAHYDROPYRAN-4-ONE | 3-Bromotetrahydropyran-4-one | 3-BROMOTETRAHYDRO-4H-PYRAN-4-ONE | ZGULSQDBOSMIBZ-UHFFFAOYSA-N | A915376 | 3-BROMOOXAN-4-ONE | SY030109

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

3-BROMODIHYDRO-2H-PYRAN-4(3H)-ONE | AMY6158 | PB18064 | 3-bromo-tetrahydro-pyran-4-one | 3-BROMO-TETRAHYDROPYRAN-4-ONE | 3-Bromotetrahydropyran-4-one | 3-BROMOTETRAHYDRO-4H-PYRAN-4-ONE | ZGULSQDBOSMIBZ-UHFFFAOYSA-N | A915376 | 3-BROMOOXAN-4-ONE | SY030109

Spezifikationen & Reinheit

≥97%

Storage

Protected from light,Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

C1COCC(C1=O)Br

IUPAC Name

3-bromooxan-4-one

InChIKey

ZGULSQDBOSMIBZ-UHFFFAOYSA-N

INCHI

1S/C5H7BrO2/c6-4-3-8-2-1-5(4)7/h4H,1-3H2

Isomere SMILES

C1COCC(C1=O)Br

Molekulargewicht

179.01

Reaxy-Rn

109139

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109139&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Alpha-haloketones Cyclic ketones Oxacyclic compounds Dialkyl ethers Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Alpha-haloketone - Ketone - Cyclic ketone - Dialkyl ether - Ether - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Alkyl bromide - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alkyl halide - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• 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: 179.010 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.963 Da
• Monoisotopic Mass: 177.963 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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