2-Bromo-5′-chloro-2′-hydroxyacetophenone - ≥97% , CAS No.52727-99-8

CAS: 52727-99-8 Cat. No.: B469314 분자식: C₈H₆BrClO₂ 분자량: 249.49 EC 번호: 624-731-5

GRADE & PURITY ≥97%

Synonyms

2-Bromo-5'-chloro-2'-hydroxyacetophenone | 2-bromo-1-(5-chloro-2-hydroxyphenyl)ethan-1-one | DTXSID10373611 | 5-Chloro-2-hydroxyphenacyl bromide | XZTLAMYFEVPMLG-UHFFFAOYSA-N | AKOS017344964 | FS-4698 | 2-Bromo-1-(5-chloro-2-hydroxyphenyl)ethanone | 2-bro

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

동의어

2-Bromo-5'-chloro-2'-hydroxyacetophenone | 2-bromo-1-(5-chloro-2-hydroxyphenyl)ethan-1-one | DTXSID10373611 | 5-Chloro-2-hydroxyphenacyl bromide | XZTLAMYFEVPMLG-UHFFFAOYSA-N | AKOS017344964 | FS-4698 | 2-Bromo-1-(5-chloro-2-hydroxyphenyl)ethanone | 2-bro

사양 및 순도

≥97%

보관 조건

Argon charged,Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

• 정식 스마일: C1=CC(=C(C=C1Cl)C(=O)CBr)O
• IUPAC Name: 2-bromo-1-(5-chloro-2-hydroxyphenyl)ethanone
• InChIKey: XZTLAMYFEVPMLG-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrClO2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2
• 이성체 SMILES: C1=CC(=C(C=C1Cl)C(=O)CBr)O
• 분자량: 249.49
• Reaxy-Rn: 1943020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1943020&ln=

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: P-chlorophenols Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Alpha-haloketones Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - 4-halophenol - Aryl alkyl ketone - 4-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Alpha-haloketone - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Organobromide - Organochloride - Alkyl bromide - 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

• 감도: Moisture sensitive
• 분자량: 249.490 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 247.924 Da
• Monoisotopic Mass: 247.924 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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