4-Bromo-3-(ethoxymethyl)benzonitrile - ≥97% , CAS No.837408-81-8

CAS: 837408-81-8 Cat. No.: B1007775 Molecular Weight: 240.100

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOCC1=C(C=CC(=C1)C#N)Br
• IUPAC Name: 4-bromo-3-(ethoxymethyl)benzonitrile
• InChIKey: XRJSKTBQQQSECE-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO/c1-2-13-7-9-5-8(6-12)3-4-10(9)11/h3-5H,2,7H2,1H3
• Molecular Weight: 240.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Benzonitriles Bromobenzenes Aryl bromides Nitriles Dialkyl ethers Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Benzonitrile - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Dialkyl ether - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Molecular Weight: 240.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 238.995 Da
• Monoisotopic Mass: 238.995 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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