2-Bromomethyl-1,3-dioxolane - ≥95%(GC) , CAS No.4360-63-8

CAS: 4360-63-8 Cat. No.: B153145 Molecular Weight: 167 Beilstein Registry Number: 103309 EC Number: 224-443-6

GRADE & PURITY ≥95%(GC)

Synonyms

(1,3-dioxolan-2-yl)methylbromide | 2-bromomethyl-1,3-dioxolan | (1,3-Dioxolan-2-yl)methyl bromide | 2-(bromomethyl)-1,3-dioxolane | A826339 | 2-bromomethyl-[1,3]dioxolane | Ketone, methyl 3-phenanthryl | 2Y6GD4KRT7 | O10502 | 2-Bromomethyl-1,3-dioxolane |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Bromomethyl-1,3-dioxolane was used in the synthesis of 1,4-benzoxazepine (BZO) compounds.

Specifications

Synonyms

(1, 3-dioxolan-2-yl)methylbromide | 2-bromomethyl-1, 3-dioxolan | (1, 3-Dioxolan-2-yl)methyl bromide | 2-(bromomethyl)-1, 3-dioxolane | A826339 | 2-bromomethyl-[1, 3]dioxolane | Ketone, methyl 3-phenanthryl | 2Y6GD4KRT7 | O10502 | 2-Bromomethyl-1, 3-dioxolane |

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488185505
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185505
• Canonical Smiles: C1COC(O1)CBr
• IUPAC Name: 2-(bromomethyl)-1,3-dioxolane
• InChIKey: CKIIJIDEWWXQEA-UHFFFAOYSA-N
• INCHI: 1S/C4H7BrO2/c5-3-4-6-1-2-7-4/h4H,1-3H2
• Isomeric SMILES: C1COC(O1)CBr
• WGK Germany: 3
• Molecular Weight: 167
• Beilstein: 103309
• Reaxy-Rn: 103309
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=103309&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: Light & Moisture Sensitive
• Refractive Index: 1.48
• Flash Point(°F): 143.6 °F
• Flash Point(°C): 62°C(lit.)
• Boil Point(°C): 175 °C
• Molecular Weight: 167.000 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 165.963 Da
• Monoisotopic Mass: 165.963 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 51.700
• 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