3-(bromomethyl)-3-methyloxetane - ≥97% , CAS No.78385-26-9

CAS: 78385-26-9 Cat. No.: B177446 Molecular Weight: 165.03 EC Number: 675-615-6

GRADE & PURITY ≥97%

Synonyms

J-512113 | MFCD02684290 | SY008845 | Oxetane, 3-(bromomethyl)-3-methyl- | GS-4540 | A839406 | AKOS006276628 | MGBZKWOJRYGRTO-UHFFFAOYSA-N | 3-(bromomethyl)-3-methyloxetane | 3-(bromomethyl)-3-methyl-oxetane | EN300-307507 | 3-bromomethyl-3-methyl oxetane

Storage

Room temperature,Argon charged,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

J-512113 | MFCD02684290 | SY008845 | Oxetane, 3-(bromomethyl)-3-methyl- | GS-4540 | A839406 | AKOS006276628 | MGBZKWOJRYGRTO-UHFFFAOYSA-N | 3-(bromomethyl)-3-methyloxetane | 3-(bromomethyl)-3-methyl-oxetane | EN300-307507 | 3-bromomethyl-3-methyl oxetane

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488188176
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188176
• Canonical Smiles: CC1(COC1)CBr
• IUPAC Name: 3-(bromomethyl)-3-methyloxetane
• InChIKey: MGBZKWOJRYGRTO-UHFFFAOYSA-N
• INCHI: 1S/C5H9BrO/c1-5(2-6)3-7-4-5/h2-4H2,1H3
• Isomeric SMILES: CC1(COC1)CBr
• Molecular Weight: 165.03
• Reaxy-Rn: 1304523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1304523&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxetanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxetanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxetanes
• Alternative Parents: Oxacyclic compounds Dialkyl ethers Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxetane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxetanes. These are compounds containing an oxetane ring, which is a four-member saturated aliphatic ring with an oxygen, and three 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: Air Sensitive
• Refractive Index: 1.48
• Flash Point(°C): 62 °C
• Boil Point(°C): 58 °C/12 mmHg
• Molecular Weight: 165.030 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 163.984 Da
• Monoisotopic Mass: 163.984 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 68.500
• 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