2-Bromo-1-(tetrahydro-2H-pyran-4-yl)ethanone - ≥95% , CAS No.141095-78-5

CAS: 141095-78-5 Cat. No.: B587169 Molecular Weight: 207.07 EC Number: 817-039-1

GRADE & PURITY ≥95%

Synonyms

Ethanone, 2-bromo-1-(tetrahydro-2H-pyran-4-yl)- (9CI) | HYZSWXALTGLKSD-UHFFFAOYSA-N | 4-bromoacetyltetrahydropyran | 2-bromo-1-(oxan-4-yl)ethan-1-one | A901057 | DTXSID80526536 | MFCD11656452 | SY040931 | EN300-111134 | AKOS016005546 | P11188 | 2-Bromo-1-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Ethanone, 2-bromo-1-(tetrahydro-2H-pyran-4-yl)- (9CI) | HYZSWXALTGLKSD-UHFFFAOYSA-N | 4-bromoacetyltetrahydropyran | 2-bromo-1-(oxan-4-yl)ethan-1-one | A901057 | DTXSID80526536 | MFCD11656452 | SY040931 | EN300-111134 | AKOS016005546 | P11188 | 2-Bromo-1-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCC1C(=O)CBr
• IUPAC Name: 2-bromo-1-(oxan-4-yl)ethanone
• InChIKey: HYZSWXALTGLKSD-UHFFFAOYSA-N
• INCHI: 1S/C7H11BrO2/c8-5-7(9)6-1-3-10-4-2-6/h6H,1-5H2
• Isomeric SMILES: C1COCCC1C(=O)CBr
• Alternate CAS: 141095-78-5
• Molecular Weight: 207.07
• Reaxy-Rn: 114988
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114988&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Alpha-haloketones Oxacyclic compounds Dialkyl ethers Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Alpha-haloketone - Ketone - Dialkyl ether - Ether - Oxacycle - Aldehyde - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 207.060 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 205.994 Da
• Monoisotopic Mass: 205.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 119.000
• 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