Ethyl 2-(2-bromoacetyl)benzoate - ≥95% , CAS No.133993-34-7

CAS: 133993-34-7 Cat. No.: E1071190 분자식: C₁₁H₁₁BrO₃ 분자량: 271.11 PubChem CID: 2764121

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

CCOC(=O)C1=CC=CC=C1C(=O)CBr

IUPAC Name

ethyl 2-(2-bromoacetyl)benzoate

InChIKey

RVUDSNUPKXBRKT-UHFFFAOYSA-N

INCHI

1S/C11H11BrO3/c1-2-15-11(14)9-6-4-3-5-8(9)10(13)7-12/h3-6H,2,7H2,1H3

이성체 SMILES

CCOC(=O)C1=CC=CC=C1C(=O)CBr

PubChem CID

2764121

분자량

271.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aryl alkyl ketone - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organobromide - Organohalogen compound - Alkyl bromide - Organic oxide - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 271.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 269.989 Da
• Monoisotopic Mass: 269.989 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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