4'-(3-Bromophenoxy)acetophenone - ≥95% , CAS No.845866-46-8

CAS: 845866-46-8 Cat. No.: B1341791 分子式: C₁₄H₁₁BrO₂ 分子量: 291.144 PubChem CID: 2757091

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(=O)C1=CC=C(C=C1)OC2=CC(=CC=C2)Br
• IUPAC Name: 1-[4-(3-bromophenoxy)phenyl]ethanone
• InChIKey: GGCSOLJLDJFINE-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrO2/c1-10(16)11-5-7-13(8-6-11)17-14-4-2-3-12(15)9-14/h2-9H,1H3
• 異性体SMILES: CC(=O)C1=CC=C(C=C1)OC2=CC(=CC=C2)Br
• PubChem CID: 2757091
• 分子量: 291.144

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Alkyl-phenylketones Diarylethers Acetophenones Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Alkyl-phenylketone - Diaryl ether - Acetophenone - Phenylketone - Phenoxy compound - Benzoyl - Aryl alkyl ketone - Aryl ketone - Phenol ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Ketone - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.
• 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

化学的性質と物理的性質

• 融点（°C）: 48-50°
• 分子量: 291.140 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 289.994 Da
• Monoisotopic Mass: 289.994 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 259.000
• 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