2-(4-Bromobutyl)-1,3-dioxolane - ≥95%(GC) , CAS No.87227-41-6

CAS: 87227-41-6 Cat. No.: B139370 Molecular Weight: 209.08 EC Number: 108-326-6

GRADE & PURITY ≥95%(GC)

Synonyms

MFCD02093454 | 2-(4-Bromo-butyl)-[1,3]dioxolane | SB39241 | 2-(4-Bromobutyl)-1,3-dioxolane | UQTZEBQZCBQLAN-UHFFFAOYSA-N | AKOS015840994 | DTXSID40549241 | 2-(4-Bromobutyl)-1,3-dioxolane, AldrichCPR | B2128 | A862713 | SY052815 | AS-60068 | SCHEMBL1061060

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD02093454 | 2-(4-Bromo-butyl)-[1, 3]dioxolane | SB39241 | 2-(4-Bromobutyl)-1, 3-dioxolane | UQTZEBQZCBQLAN-UHFFFAOYSA-N | AKOS015840994 | DTXSID40549241 | 2-(4-Bromobutyl)-1, 3-dioxolane, AldrichCPR | B2128 | A862713 | SY052815 | AS-60068 | SCHEMBL1061060

Specifications & Purity

≥95%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%(GC)

Names and Identifiers

• Canonical Smiles: C1COC(O1)CCCCBr
• IUPAC Name: 2-(4-bromobutyl)-1,3-dioxolane
• InChIKey: UQTZEBQZCBQLAN-UHFFFAOYSA-N
• INCHI: 1S/C7H13BrO2/c8-4-2-1-3-7-9-5-6-10-7/h7H,1-6H2
• Isomeric SMILES: C1COC(O1)CCCCBr
• Molecular Weight: 209.08
• Reaxy-Rn: 4363832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4363832&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxolanes
      • Subclass 1,3-dioxolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxolanes
• Subclass: 1,3-dioxolanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxolanes
• Alternative Parents: Oxacyclic compounds Acetals Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxolane - Oxacycle - Acetal - 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 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
• 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: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.48
• Flash Point(°C): 97 °C
• Molecular Weight: 209.080 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 208.01 Da
• Monoisotopic Mass: 208.01 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 81.700
• 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