3,3-Dimethylallyl bromide - ≥90% , CAS No.870-63-3

CAS: 870-63-3 Cat. No.: D104497 Molecular Weight: 149.03 Beilstein Registry Number: 1420778 EC Number: 212-799-5

GRADE & PURITY ≥90%

Synonyms

3-methyl-2-buten-1-yl bromide | gamma-Methylcrotyl Bromide | EINECS 212-799-5 | J-802026 | 1-Bromo-3-methyl-2-butene | 1-Bromo-3-methyl-2-butene (90per cent) | AKOS015841068 | 3,3-dimethyl allyl bromide | FT-0600024 | InChI=1/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1

Storage

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

Shipped In

Wet ice

Overview

Application

3,3-Dimethylallyl bromide was used in the synthesis of 1- and 2-allylic-3-methylindoles. It was also used in the synthesis of products and base-modified pyrimidine nucleosides.

Specifications

Synonyms

3-methyl-2-buten-1-yl bromide | gamma-Methylcrotyl Bromide | EINECS 212-799-5 | J-802026 | 1-Bromo-3-methyl-2-butene | 1-Bromo-3-methyl-2-butene (90per cent) | AKOS015841068 | 3,3-dimethyl allyl bromide | FT-0600024 | InChI=1/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1

Specifications & Purity

≥90%

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

≥90%

Names and Identifiers

• Pubchem Sid: 488184469
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184469
• Canonical Smiles: CC(=CCBr)C
• IUPAC Name: 1-bromo-3-methylbut-2-ene
• InChIKey: LOYZVRIHVZEDMW-UHFFFAOYSA-N
• INCHI: 1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
• Isomeric SMILES: CC(=CCBr)C
• WGK Germany: 3
• UN Number: 2920
• Packing Group: II
• Molecular Weight: 149.03
• Beilstein: 1420778
• Reaxy-Rn: 741873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Organobromides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Organobromides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organobromides
• Alternative Parents: Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organobromide - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organobromides. These are compounds containing a chemical bond between a carbon atom and a bromine atom.
• 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

• Solubility: Immiscible with water
• Sensitivity: light & heat & air sensitive
• Refractive Index: 1.489-1.491
• Flash Point(°F): 104 °F
• Flash Point(°C): 32℃
• Boil Point(°C): 82-83°C
• Molecular Weight: 149.030 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 147.989 Da
• Monoisotopic Mass: 147.989 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 51.000
• 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

References

1. Lin Yue, Meihong Zheng, Min Wang, Imran Mahmood Khan, Bin Wang, Xiaoyuan Ma, Chifang Peng, Zhouping Wang, Wenshui Xia.  (2021)  A general strategy to synthesis chitosan oligosaccharide-O-Terpenol derivatives with antibacterial properties.  CARBOHYDRATE RESEARCH,      [PMID:33865180] [10.1016/j.carres.2021.108315]