1-Bromooctadecane - ≥97% , CAS No.112-89-0

CAS: 112-89-0 Cat. No.: B106910 Molecular Weight: 333.39 Beilstein Registry Number: 774145 EC Number: 204-013-4

GRADE & PURITY ≥97%

Synonyms

Stearyl bromide | n-Octadecyl bromide | Octadecyl bromide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Stearyl bromide | n-Octadecyl bromide | Octadecyl bromide

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488180732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180732
• Canonical Smiles: CCCCCCCCCCCCCCCCCCBr
• IUPAC Name: 1-bromooctadecane
• InChIKey: WSULSMOGMLRGKU-UHFFFAOYSA-N
• INCHI: 1S/C18H37Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCBr
• WGK Germany: 3
• Molecular Weight: 333.39
• Beilstein: 774145
• Reaxy-Rn: 774145
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774145&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: Soluble in acetone and most common organic solvents. Insoluble in water.
• Sensitivity: Moisture sensitive.
• Freezing Point(°C): 27 °C
• Refractive Index: 1.462-1.464
• Flash Point(°F): 230 °F
• Flash Point(°C): >110°C
• Boil Point(°C): 214-216°C
• Melt Point(°C): 22-27°C
• Molecular Weight: 333.400 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 16
• Exact Mass: 332.208 Da
• Monoisotopic Mass: 332.208 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 145.000
• 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

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