4-Bromo-2-butoxybenzonitrile - ≥97% , CAS No.959632-64-5

CAS: 959632-64-5 Cat. No.: B954094 Summenformel: C₁₁H₁₂BrNO Molekulargewicht: 254.13 PubChem CID: 57443340

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CCCCOC1=C(C=CC(=C1)Br)C#N

IUPAC Name

4-bromo-2-butoxybenzonitrile

InChIKey

SIUKZGCFMRQWLO-UHFFFAOYSA-N

INCHI

1S/C11H12BrNO/c1-2-3-6-14-11-7-10(12)5-4-9(11)8-13/h4-5,7H,2-3,6H2,1H3

Isomere SMILES

CCCCOC1=C(C=CC(=C1)Br)C#N

PubChem CID

57443340

Molekulargewicht

254.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzonitriles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Organobromide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 254.120 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 253.01 Da
• Monoisotopic Mass: 253.01 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 211.000
• 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