4′-Bromochalcone - ≥98% , CAS No.2403-27-2

CAS: 2403-27-2 Cat. No.: B168925 분자식: C₁₅H₁₁BrO 분자량: 287.15 EC 번호: 636-621-4

GRADE & PURITY ≥98%

Synonyms

4'-Bromchalkon | Z46027875 | DTXSID7046968 | NSC 28483 | InChI=1/C15H11BrO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+ | 2-Propen-1-one, 1-(4-bromophenyl)-3-phenyl- | 4'-Bromochalcone | CCRIS 2220 | (2E)-1-(4-bromophenyl)-3-phenylprop-2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

4'-Bromchalkon | Z46027875 | DTXSID7046968 | NSC 28483 | InChI=1/C15H11BrO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+ | 2-Propen-1-one, 1-(4-bromophenyl)-3-phenyl- | 4'-Bromochalcone | CCRIS 2220 | (2E)-1-(4-bromophenyl)-3-phenylprop-2

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)Br
• IUPAC Name: (E)-1-(4-bromophenyl)-3-phenylprop-2-en-1-one
• InChIKey: QMHDTKUBDZUMNH-IZZDOVSWSA-N
• INCHI: 1S/C15H11BrO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
• 이성체 SMILES: C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Br
• 분자량: 287.15
• Reaxy-Rn: 2049153
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049153&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Styrenes Benzoyl derivatives Aryl ketones Bromobenzenes Aryl bromides Enones Acryloyl compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Benzoyl - Styrene - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Enone - Acryloyl-group - Alpha,beta-unsaturated ketone - Ketone - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

관련 대상(비인간)

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작용 메커니즘

화학 및 물리적 특성

• 감도: Air sensitive
• 분자량: 287.150 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 285.999 Da
• Monoisotopic Mass: 285.999 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1