3'-Bromo-4'-methylacetophenone - ≥98%(GC) , CAS No.40180-80-1

CAS: 40180-80-1 Cat. No.: B151853 分子式: C₉H₉BrO 分子量: 213.07 EC番号: 810-964-1

GRADE & PURITY ≥98%(GC)

Synonyms

Boronicacid,(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)-(9CI) | DTXSID90391313 | 3 inverted exclamation mark -Bromo-4 inverted exclamation mark -methylacetophenone | 3'-Bromo-4'-methylacetophenone | AKOS015913125 | B4758 | EN300-85842 | AS-40385 |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

同義語

Boronicacid,(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)-(9CI) | DTXSID90391313 | 3 inverted exclamation mark -Bromo-4 inverted exclamation mark -methylacetophenone | 3'-Bromo-4'-methylacetophenone | AKOS015913125 | B4758 | EN300-85842 | AS-40385 |

仕様と純度

≥98%(GC)

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%(GC)

名前と識別子

• パブケム・シド: 488194355
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488194355
• カノニカル・スマイル: CC1=C(C=C(C=C1)C(=O)C)Br
• IUPAC Name: 1-(3-bromo-4-methylphenyl)ethanone
• InChIKey: PDJLFESXPVLVMR-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3
• 異性体SMILES: CC1=C(C=C(C=C1)C(=O)C)Br
• WGKドイツ: 3
• 分子量: 213.07
• Reaxy-Rn: 2206040
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206040&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Toluenes Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Toluene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

• 溶解度: Soluble in Methanol
• 感度: air sensitive
• 沸点（°C）: 118°C/3mmHg(lit.)
• 融点（°C）: 44 °C
• 分子量: 213.070 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 211.984 Da
• Monoisotopic Mass: 211.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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