2-Bromo-2'-acetonaphthone - ≥98% , CAS No.613-54-7

CAS: 613-54-7 Cat. No.: B100596 分子式: C₁₂H₉BrO 分子量: 249.1 EC番号: 210-348-7

GRADE & PURITY ≥98%

Synonyms

2-Bromo-2'-acetonaphthone, 99% | 2-(2-bromoacetyl)naphthalene | AI3-00186 | DTXSID70210199 | bromomethyl-2-naphthyl ketone | InChI=1/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2 | Z104481098 | BB 0218676 | B1259 | MFCD00004109 | alpha-Bromo-2

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2-Bromo-2'-acetonaphthone, 99% | 2-(2-bromoacetyl)naphthalene | AI3-00186 | DTXSID70210199 | bromomethyl-2-naphthyl ketone | InChI=1/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2 | Z104481098 | BB 0218676 | B1259 | MFCD00004109 | alpha-Bromo-2

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

508808552

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/508808552

カノニカル・スマイル

C1=CC=C2C=C(C=CC2=C1)C(=O)CBr

IUPAC Name

2-bromo-1-naphthalen-2-ylethanone

InChIKey

YHXHHGDUANVQHE-UHFFFAOYSA-N

INCHI

1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2

異性体SMILES

C1=CC=C2C=C(C=CC2=C1)C(=O)CBr

WGKドイツ

3

UN番号

3261

分子量

249.1

Reaxy-Rn

639153

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639153&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aryl alkyl ketones Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aryl alkyl ketone - Aryl ketone - Alpha-haloketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

関連ターゲット（非人間）

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water
• 感度: light sensitive
• 融点（°C）: 84°C
• 分子量: 249.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 247.984 Da
• Monoisotopic Mass: 247.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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