2-Bromododecane - technical grade, ≥85% , CAS No.13187-99-0

CAS: 13187-99-0 Cat. No.: B476994 Molecular Weight: 249.23 EC Number: 236-142-7

GRADE & PURITY Technical grade, ≥85%

Synonyms

GIUUCQVKMWBSRT-UHFFFAOYSA-N | 2-Bromo dodecane | EINECS 236-142-7 | NSC 97571 | AKOS009156715 | DTXSID40927848 | NSC97571 | NSC-97571 | Dodecane, 2-bromo- | SCHEMBL1001129 | 2-Bromododecane, technical grade, 85% | 2-Bromododecane | 2-bromo-dodecane | J-00

Storage

Room temperature

Overview

Description

2-Bromododecane was used as growth substrate to investigate the fatty acid composition of cellular lipids ofRhodococcus rhodochrousNCIMB 13064 grown on various long-chain haloalkanes. It was used to compare theinvitromethods:yeast resazurin and 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide assay for determining the acute toxicity of halogenated alkanes.

Specifications

Synonyms

GIUUCQVKMWBSRT-UHFFFAOYSA-N | 2-Bromo dodecane | EINECS 236-142-7 | NSC 97571 | AKOS009156715 | DTXSID40927848 | NSC97571 | NSC-97571 | Dodecane, 2-bromo- | SCHEMBL1001129 | 2-Bromododecane, technical grade, 85% | 2-Bromododecane | 2-bromo-dodecane | J-00

Specifications & Purity

technical grade, ≥85%

Storage

Room temperature

Grade

Technical grade

Purity

≥85%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCC(C)Br
• IUPAC Name: 2-bromododecane
• InChIKey: GIUUCQVKMWBSRT-UHFFFAOYSA-N
• INCHI: 1S/C12H25Br/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCC(C)Br
• WGK Germany: 3
• Molecular Weight: 249.23
• Reaxy-Rn: 1738918
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1738918&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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Molecular Weight: 249.230 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 9
• Exact Mass: 248.114 Da
• Monoisotopic Mass: 248.114 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 91.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1