1,3-Dibromopropane-d6 - ≥98%(CP),≥98 atom% D , CAS No.120404-22-0

CAS: 120404-22-0 Cat. No.: D757374 Molecular Weight: 207.92 EC Number: 694-662-3

GRADE & PURITY ≥98%(CP),≥98 atom% D

Synonyms

1,3-dibromopropane-1,1,2,2,3,3-d6 | 1,3-Bis(bromo)propane-d6 | Trimethylene-d6 Bromide | Trimethylene-d6 Dibromide | alpha,gamma-Dibromopropane-d6 | NSC 62663-d6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 3-dibromopropane-1, 1, 2, 2, 3, 3-d6 | 1, 3-Bis(bromo)propane-d6 | Trimethylene-d6 Bromide | Trimethylene-d6 Dibromide | alpha, gamma-Dibromopropane-d6 | NSC 62663-d6

Specifications & Purity

≥98%(CP), ≥98 atom% D

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(CP), ≥98 atom% D

Names and Identifiers

• Canonical Smiles: C(CBr)CBr
• IUPAC Name: 1,3-dibromo-1,1,2,2,3,3-hexadeuteriopropane
• InChIKey: VEFLKXRACNJHOV-NMFSSPJFSA-N
• INCHI: 1S/C3H6Br2/c4-2-1-3-5/h1-3H2/i1D2,2D2,3D2
• Isomeric SMILES: [2H]C([2H])(C([2H])([2H])Br)C([2H])([2H])Br
• Alternate CAS: 109-64-8（unlabelled）
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 207.92
• Reaxy-Rn: 635662
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635662&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

• Boil Point(°C): 167 °C (lit.)
• Melt Point(°C): -34 °C (lit.)
• Molecular Weight: 207.920 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 207.919 Da
• Monoisotopic Mass: 205.921 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 12.400
• Isotope Atom Count: 6
• 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